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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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/H94-f2265112/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H94-f2265112/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACAUA_ curr_seq: _UAUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACAUA chainId: B, chainSeq: UAUGUGUGUGUGUGUGUGUGU 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: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946955 (E_RNA) where: Base-Base interactions energy: -3.020 where: short stacking energy: -3.020 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: 756.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -328.776100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.776100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.776973 (E_RNA) where: Base-Base interactions energy: -230.154 where: short stacking energy: -78.422 Base-Backbone interact. energy: -0.437 local terms energy: -110.186135 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -298.393193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.393193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.131145 (E_RNA) where: Base-Base interactions energy: -213.889 where: short stacking energy: -89.955 Base-Backbone interact. energy: -0.411 local terms energy: -105.245082 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 19.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -299.488161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.488161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.093081 (E_RNA) where: Base-Base interactions energy: -203.647 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.026 local terms energy: -110.420084 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 14.605 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -318.448077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.448077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.095182 (E_RNA) where: Base-Base interactions energy: -215.083 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.929 local terms energy: -123.143101 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 20.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -365.981478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.981478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.556049 (E_RNA) where: Base-Base interactions energy: -258.687 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.039 local terms energy: -117.735996 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -300.940836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.940836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.727776 (E_RNA) where: Base-Base interactions energy: -221.029 where: short stacking energy: -63.078 Base-Backbone interact. energy: 0.150 local terms energy: -91.848186 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 11.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -316.502449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.502449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.919623 (E_RNA) where: Base-Base interactions energy: -233.000 where: short stacking energy: -85.573 Base-Backbone interact. energy: -0.504 local terms energy: -101.415449 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 18.417 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -264.356961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.356961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.035256 (E_RNA) where: Base-Base interactions energy: -185.917 where: short stacking energy: -78.525 Base-Backbone interact. energy: -1.055 local terms energy: -96.063371 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 18.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -294.486970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.486970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.176556 (E_RNA) where: Base-Base interactions energy: -217.051 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.547 local terms energy: -92.578618 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 15.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -264.916152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.916152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.722802 (E_RNA) where: Base-Base interactions energy: -188.632 where: short stacking energy: -70.604 Base-Backbone interact. energy: -1.296 local terms energy: -86.943724 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 11.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -382.937250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.937250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.479638 (E_RNA) where: Base-Base interactions energy: -276.891 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.297 local terms energy: -116.290855 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 10.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -367.785346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.716122 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -91.322 Base-Backbone interact. energy: 0.105 local terms energy: -125.447378 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 20.931 (S_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: 3 Temperature: 1.000000 Total energy: -345.590060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.590060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.886847 (E_RNA) where: Base-Base interactions energy: -242.339 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.237 local terms energy: -123.310046 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 20.297 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -446.110282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.110282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.870418 (E_RNA) where: Base-Base interactions energy: -315.656 where: short stacking energy: -113.651 Base-Backbone interact. energy: -0.838 local terms energy: -139.376606 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -339.070662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.070662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.879991 (E_RNA) where: Base-Base interactions energy: -256.008 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.674 local terms energy: -105.198540 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 22.809 (S_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: 3 Temperature: 1.150000 Total energy: -350.449398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.449398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.300088 (E_RNA) where: Base-Base interactions energy: -265.185 where: short stacking energy: -96.219 Base-Backbone interact. energy: -0.152 local terms energy: -100.195122 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -316.036282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.036282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.665266 (E_RNA) where: Base-Base interactions energy: -220.658 where: short stacking energy: -75.921 Base-Backbone interact. energy: -1.986 local terms energy: -105.021248 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -347.453545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.453545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.425142 (E_RNA) where: Base-Base interactions energy: -236.899 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.547 local terms energy: -122.978751 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 12.972 (S_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: 3 Temperature: 1.300000 Total energy: -318.340562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.340562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.847954 (E_RNA) where: Base-Base interactions energy: -234.157 where: short stacking energy: -88.217 Base-Backbone interact. energy: -0.355 local terms energy: -100.136988 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 15.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -301.074584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.074584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.613794 (E_RNA) where: Base-Base interactions energy: -219.755 where: short stacking energy: -91.743 Base-Backbone interact. energy: 3.456 local terms energy: -102.315012 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 17.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -404.878131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.878131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.822166 (E_RNA) where: Base-Base interactions energy: -298.427 where: short stacking energy: -103.925 Base-Backbone interact. energy: 0.170 local terms energy: -123.624363 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 16.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -389.562104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.562104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.518264 (E_RNA) where: Base-Base interactions energy: -283.891 where: short stacking energy: -99.716 Base-Backbone interact. energy: -0.301 local terms energy: -116.326041 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 10.956 (S_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: 4 Temperature: 1.000000 Total energy: -455.496232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.463214 (E_RNA) where: Base-Base interactions energy: -327.608 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.595 local terms energy: -141.260323 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 13.967 (S_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: 4 Temperature: 1.050000 Total energy: -357.090266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.090266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.742628 (E_RNA) where: Base-Base interactions energy: -257.699 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.584 local terms energy: -119.459151 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 20.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -369.123015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.123015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.226102 (E_RNA) where: Base-Base interactions energy: -270.877 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.476 local terms energy: -127.902846 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 26.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -375.282253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.282253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.131699 (E_RNA) where: Base-Base interactions energy: -282.452 where: short stacking energy: -103.205 Base-Backbone interact. energy: -1.338 local terms energy: -112.921708 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 20.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -368.094761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.094761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.980737 (E_RNA) where: Base-Base interactions energy: -267.743 where: short stacking energy: -95.880 Base-Backbone interact. energy: -0.292 local terms energy: -112.946022 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 12.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -395.485978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.485978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.059392 (E_RNA) where: Base-Base interactions energy: -288.598 where: short stacking energy: -104.172 Base-Backbone interact. energy: 0.144 local terms energy: -111.604915 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -337.520708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.520708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.564962 (E_RNA) where: Base-Base interactions energy: -245.519 where: short stacking energy: -94.383 Base-Backbone interact. energy: -0.389 local terms energy: -104.656949 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -419.808235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.808235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.451816 (E_RNA) where: Base-Base interactions energy: -298.517 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.307 local terms energy: -128.627526 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -35.672 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -418.061404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.061404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.050301 (E_RNA) where: Base-Base interactions energy: -304.560 where: short stacking energy: -114.243 Base-Backbone interact. energy: 0.730 local terms energy: -127.420143 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 12.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -475.333188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.226703 (E_RNA) where: Base-Base interactions energy: -347.825 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.073 local terms energy: -132.329129 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -392.078287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.078287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.694020 (E_RNA) where: Base-Base interactions energy: -291.513 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.794 local terms energy: -112.386982 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 12.616 (S_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: 5 Temperature: 1.050000 Total energy: -395.263717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.263717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.903844 (E_RNA) where: Base-Base interactions energy: -286.968 where: short stacking energy: -107.210 Base-Backbone interact. energy: 0.129 local terms energy: -126.332099 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 17.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -406.656215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.656215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.900090 (E_RNA) where: Base-Base interactions energy: -300.310 where: short stacking energy: -126.108 Base-Backbone interact. energy: -0.197 local terms energy: -128.393699 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 22.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -382.038477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.038477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.732275 (E_RNA) where: Base-Base interactions energy: -285.119 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.203 local terms energy: -105.410167 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -357.728039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.728039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.425615 (E_RNA) where: Base-Base interactions energy: -268.774 where: short stacking energy: -100.564 Base-Backbone interact. energy: -1.382 local terms energy: -109.646906 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 18.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -438.727397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.727397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.099541 (E_RNA) where: Base-Base interactions energy: -322.487 where: short stacking energy: -116.650 Base-Backbone interact. energy: -0.104 local terms energy: -117.509065 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -381.374498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.374498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.905103 (E_RNA) where: Base-Base interactions energy: -265.705 where: short stacking energy: -108.379 Base-Backbone interact. energy: 0.056 local terms energy: -125.256270 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -445.174646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.174646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.390654 (E_RNA) where: Base-Base interactions energy: -319.759 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.464 local terms energy: -134.167562 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -486.790517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.790517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.990133 (E_RNA) where: Base-Base interactions energy: -345.455 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.197 local terms energy: -146.338571 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 5.200 (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: 6 Temperature: 0.950000 Total energy: -441.581316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.581316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.753306 (E_RNA) where: Base-Base interactions energy: -316.048 where: short stacking energy: -122.388 Base-Backbone interact. energy: -0.257 local terms energy: -135.448958 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -407.438928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.438928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.297596 (E_RNA) where: Base-Base interactions energy: -289.732 where: short stacking energy: -111.328 Base-Backbone interact. energy: -1.136 local terms energy: -134.429507 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 17.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -398.630127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.630127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.533858 (E_RNA) where: Base-Base interactions energy: -303.542 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.787 local terms energy: -100.204801 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 5.904 (S_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: 6 Temperature: 1.100000 Total energy: -429.710778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.710778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.193132 (E_RNA) where: Base-Base interactions energy: -316.570 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.134 local terms energy: -127.490018 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 14.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -391.196055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.196055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.719713 (E_RNA) where: Base-Base interactions energy: -284.764 where: short stacking energy: -106.638 Base-Backbone interact. energy: 0.162 local terms energy: -113.117748 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -438.286474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.286474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.115259 (E_RNA) where: Base-Base interactions energy: -317.303 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.443 local terms energy: -124.369346 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 3.829 (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: 6 Temperature: 1.250000 Total energy: -352.904891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.904891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.246994 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -100.178 Base-Backbone interact. energy: 4.061 local terms energy: -114.244093 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 22.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -471.311685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.311685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.669149 (E_RNA) where: Base-Base interactions energy: -333.077 where: short stacking energy: -120.357 Base-Backbone interact. energy: -0.259 local terms energy: -144.333219 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -390.071360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.071360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.510176 (E_RNA) where: Base-Base interactions energy: -287.385 where: short stacking energy: -96.331 Base-Backbone interact. energy: -0.725 local terms energy: -105.400555 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -496.393606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.509052 (E_RNA) where: Base-Base interactions energy: -358.413 where: short stacking energy: -144.235 Base-Backbone interact. energy: -0.008 local terms energy: -142.088019 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -447.523385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.523385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.447440 (E_RNA) where: Base-Base interactions energy: -325.634 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.188 local terms energy: -131.625000 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -440.400085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.400085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.237476 (E_RNA) where: Base-Base interactions energy: -314.437 where: short stacking energy: -114.552 Base-Backbone interact. energy: 0.234 local terms energy: -133.034373 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 6.837 (S_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: 7 Temperature: 1.050000 Total energy: -450.064931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.064931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.284463 (E_RNA) where: Base-Base interactions energy: -327.470 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.619 local terms energy: -130.195661 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 8.220 (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: 7 Temperature: 1.100000 Total energy: -433.694254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.694254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.030796 (E_RNA) where: Base-Base interactions energy: -313.318 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.365 local terms energy: -133.347785 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 13.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -445.969181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.969181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.320110 (E_RNA) where: Base-Base interactions energy: -330.796 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.107 local terms energy: -118.416696 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 3.351 (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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -403.442166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.730241 (E_RNA) where: Base-Base interactions energy: -293.507 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.392 local terms energy: -115.831746 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -471.613883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.613883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.035833 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -140.377 Base-Backbone interact. energy: 0.964 local terms energy: -126.478380 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 10.422 (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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -355.450355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.450355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.343786 (E_RNA) where: Base-Base interactions energy: -261.861 where: short stacking energy: -101.482 Base-Backbone interact. energy: -1.064 local terms energy: -107.254552 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 13.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -417.379561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.379561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.680707 (E_RNA) where: Base-Base interactions energy: -304.764 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.297 local terms energy: -118.619091 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -454.914824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.914824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.626427 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -129.882 Base-Backbone interact. energy: -0.401 local terms energy: -139.269776 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 12.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -495.335318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.335318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278892 (E_RNA) where: Base-Base interactions energy: -363.057 where: short stacking energy: -141.390 Base-Backbone interact. energy: 2.975 local terms energy: -139.196761 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -464.945668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.945668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.084396 (E_RNA) where: Base-Base interactions energy: -343.960 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.568 local terms energy: -126.556397 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -431.602149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.602149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.447550 (E_RNA) where: Base-Base interactions energy: -320.097 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.238 local terms energy: -120.112075 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 8.845 (S_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: 8 Temperature: 1.100000 Total energy: -486.617616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.617616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.984436 (E_RNA) where: Base-Base interactions energy: -365.013 where: short stacking energy: -137.061 Base-Backbone interact. energy: -0.075 local terms energy: -128.897294 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -431.810413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.810413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.500161 (E_RNA) where: Base-Base interactions energy: -313.991 where: short stacking energy: -114.963 Base-Backbone interact. energy: 0.795 local terms energy: -131.304350 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 12.690 (S_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: 8 Temperature: 1.200000 Total energy: -487.155318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.155318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.067335 (E_RNA) where: Base-Base interactions energy: -354.159 where: short stacking energy: -130.879 Base-Backbone interact. energy: -0.482 local terms energy: -135.617829 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -401.020039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.020039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.262077 (E_RNA) where: Base-Base interactions energy: -295.023 where: short stacking energy: -109.203 Base-Backbone interact. energy: -0.669 local terms energy: -115.570056 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -448.039188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.039188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.754431 (E_RNA) where: Base-Base interactions energy: -326.238 where: short stacking energy: -119.260 Base-Backbone interact. energy: 0.739 local terms energy: -126.254937 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -320.590102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.590102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.512605 (E_RNA) where: Base-Base interactions energy: -257.684 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.856 local terms energy: -75.972925 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -4.085 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 13.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -448.856571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.856571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.842906 (E_RNA) where: Base-Base interactions energy: -322.384 where: short stacking energy: -134.515 Base-Backbone interact. energy: -0.282 local terms energy: -138.612989 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -478.686670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.686670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.788822 (E_RNA) where: Base-Base interactions energy: -355.369 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.611 local terms energy: -128.808109 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -485.584151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.584151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.196211 (E_RNA) where: Base-Base interactions energy: -344.599 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.002 local terms energy: -144.594886 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -497.562948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.562948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.959673 (E_RNA) where: Base-Base interactions energy: -369.864 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.304 local terms energy: -131.791550 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -453.696763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.696763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.226902 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -128.037 Base-Backbone interact. energy: -0.068 local terms energy: -129.613603 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -491.167866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.167866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.786372 (E_RNA) where: Base-Base interactions energy: -368.351 where: short stacking energy: -135.701 Base-Backbone interact. energy: -1.469 local terms energy: -129.141917 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -426.499792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.499792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.980757 (E_RNA) where: Base-Base interactions energy: -307.953 where: short stacking energy: -115.723 Base-Backbone interact. energy: 0.159 local terms energy: -133.186594 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 14.481 (S_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: 9 Temperature: 1.250000 Total energy: -499.210022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.210022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.037744 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.295 local terms energy: -131.832273 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -397.786436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.786436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.132888 (E_RNA) where: Base-Base interactions energy: -280.872 where: short stacking energy: -102.518 Base-Backbone interact. energy: 0.241 local terms energy: -124.502548 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -333.836943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.836943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.554933 (E_RNA) where: Base-Base interactions energy: -254.105 where: short stacking energy: -94.613 Base-Backbone interact. energy: -1.321 local terms energy: -109.129490 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 30.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -511.080318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.080318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171483 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.393 local terms energy: -139.345479 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -443.941178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.941178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.101106 (E_RNA) where: Base-Base interactions energy: -328.556 where: short stacking energy: -128.613 Base-Backbone interact. energy: -0.497 local terms energy: -126.048148 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 11.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -516.798868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.798868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.813187 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.173 local terms energy: -129.929428 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -485.205205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.205205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.346438 (E_RNA) where: Base-Base interactions energy: -361.682 where: short stacking energy: -139.475 Base-Backbone interact. energy: 1.403 local terms energy: -129.067697 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -497.182715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.182715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.662278 (E_RNA) where: Base-Base interactions energy: -360.276 where: short stacking energy: -144.295 Base-Backbone interact. energy: 0.467 local terms energy: -144.853738 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -465.948591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.948591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.185721 (E_RNA) where: Base-Base interactions energy: -340.794 where: short stacking energy: -128.242 Base-Backbone interact. energy: -0.216 local terms energy: -133.417640 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -519.174865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.174865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.652611 (E_RNA) where: Base-Base interactions energy: -379.588 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.028 local terms energy: -141.037385 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -414.416045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.416045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.691765 (E_RNA) where: Base-Base interactions energy: -307.567 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.019 local terms energy: -122.105755 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 15.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -468.362927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.362927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.123778 (E_RNA) where: Base-Base interactions energy: -362.387 where: short stacking energy: -129.923 Base-Backbone interact. energy: 0.755 local terms energy: -107.491744 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -10.140 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -395.975658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.975658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.019698 (E_RNA) where: Base-Base interactions energy: -294.279 where: short stacking energy: -102.500 Base-Backbone interact. energy: -0.692 local terms energy: -118.049220 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 17.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -524.857906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.857906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.618577 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -133.394 Base-Backbone interact. energy: 3.107 local terms energy: -151.112228 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -36.358 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: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -527.034792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.034792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.168446 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.168 local terms energy: -137.868229 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -433.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.005857 (E_RNA) where: Base-Base interactions energy: -321.601 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.688 local terms energy: -128.716944 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 17.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -500.204733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.204733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468478 (E_RNA) where: Base-Base interactions energy: -367.922 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.361 local terms energy: -139.185859 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -483.133714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.133714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.080499 (E_RNA) where: Base-Base interactions energy: -361.531 where: short stacking energy: -142.903 Base-Backbone interact. energy: 1.184 local terms energy: -125.733470 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 2.947 (S_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: 11 Temperature: 1.150000 Total energy: -565.435618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804342 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -163.067 Base-Backbone interact. energy: 0.134 local terms energy: -149.463240 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -537.176877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.176877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.723516 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.004 local terms energy: -132.490005 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -467.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.900594 (E_RNA) where: Base-Base interactions energy: -354.703 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.443 local terms energy: -113.753800 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -33.308 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: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -401.612143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.612143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.327821 (E_RNA) where: Base-Base interactions energy: -300.166 where: short stacking energy: -114.430 Base-Backbone interact. energy: -0.022 local terms energy: -115.139644 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 13.716 (S_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: 11 Temperature: 1.350000 Total energy: -387.868165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.868165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.388722 (E_RNA) where: Base-Base interactions energy: -285.599 where: short stacking energy: -110.452 Base-Backbone interact. energy: 3.535 local terms energy: -121.324938 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 15.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -532.268031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.268031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.160694 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.958 local terms energy: -154.345774 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -516.273613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.273613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792506 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.164 local terms energy: -143.986466 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 2.519 (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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -511.386913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.386913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.752558 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -144.138 Base-Backbone interact. energy: 2.502 local terms energy: -149.349917 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -421.838089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.838089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.645861 (E_RNA) where: Base-Base interactions energy: -311.826 where: short stacking energy: -113.567 Base-Backbone interact. energy: -1.278 local terms energy: -125.541832 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 16.808 (S_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: 12 Temperature: 1.100000 Total energy: -572.088547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.379831 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.005 local terms energy: -151.658044 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -475.308515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.979316 (E_RNA) where: Base-Base interactions energy: -358.581 where: short stacking energy: -131.927 Base-Backbone interact. energy: 0.666 local terms energy: -121.064108 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -553.465447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.465447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044883 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.001 local terms energy: -149.844597 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -468.318247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.318247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.501242 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.647 local terms energy: -113.155149 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -382.370182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.370182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.783768 (E_RNA) where: Base-Base interactions energy: -280.095 where: short stacking energy: -116.274 Base-Backbone interact. energy: 1.535 local terms energy: -121.868058 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 17.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -405.996149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.996149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.097626 (E_RNA) where: Base-Base interactions energy: -299.354 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.577 local terms energy: -120.166669 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -33.384 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -542.278711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.278711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.520391 (E_RNA) where: Base-Base interactions energy: -391.536 where: short stacking energy: -142.517 Base-Backbone interact. energy: 1.595 local terms energy: -152.579185 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -39.160 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: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -525.164083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.164083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.600888 (E_RNA) where: Base-Base interactions energy: -382.366 where: short stacking energy: -141.155 Base-Backbone interact. energy: 0.744 local terms energy: -146.978150 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -517.883461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.883461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.945396 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -145.846 Base-Backbone interact. energy: -1.703 local terms energy: -149.244493 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -579.918035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117176 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.002 local terms energy: -153.725599 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -429.296264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.296264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.509229 (E_RNA) where: Base-Base interactions energy: -322.151 where: short stacking energy: -121.188 Base-Backbone interact. energy: -1.067 local terms energy: -120.856295 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 14.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -556.211084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.211084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580340 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.000 local terms energy: -163.837278 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -476.400577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.400577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.831341 (E_RNA) where: Base-Base interactions energy: -337.582 where: short stacking energy: -132.328 Base-Backbone interact. energy: -0.003 local terms energy: -143.246275 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -470.399080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.399080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.534904 (E_RNA) where: Base-Base interactions energy: -352.836 where: short stacking energy: -126.665 Base-Backbone interact. energy: 0.718 local terms energy: -119.416202 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -385.315844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.315844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305512 (E_RNA) where: Base-Base interactions energy: -288.720 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.105 local terms energy: -107.480376 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -394.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.244643 (E_RNA) where: Base-Base interactions energy: -296.443 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.337 local terms energy: -107.464818 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -2.863 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -547.641331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.471140 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -141.778 Base-Backbone interact. energy: -1.186 local terms energy: -156.940690 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -527.717993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.994115 (E_RNA) where: Base-Base interactions energy: -392.160 where: short stacking energy: -154.504 Base-Backbone interact. energy: 0.907 local terms energy: -138.740954 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -587.387967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.387967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.756387 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.132 local terms energy: -156.990441 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -47.985 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: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -505.456131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.456131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.662569 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.350 local terms energy: -148.625967 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -569.758872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250281 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.011 local terms energy: -146.768902 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -419.184904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.184904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.384395 (E_RNA) where: Base-Base interactions energy: -313.853 where: short stacking energy: -127.513 Base-Backbone interact. energy: -0.702 local terms energy: -122.829806 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 18.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -508.117375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.117375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.922997 (E_RNA) where: Base-Base interactions energy: -372.500 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.393 local terms energy: -138.030388 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -509.596007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.596007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.074235 (E_RNA) where: Base-Base interactions energy: -374.091 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.001 local terms energy: -137.982392 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -397.330006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.330006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.153922 (E_RNA) where: Base-Base interactions energy: -279.684 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.808 local terms energy: -133.954917 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 16.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -423.525564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.525564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.679564 (E_RNA) where: Base-Base interactions energy: -318.130 where: short stacking energy: -127.712 Base-Backbone interact. energy: 2.111 local terms energy: -119.660588 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 12.154 (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: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -546.429673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802822 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.704 local terms energy: -144.478471 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -39.563 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: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -589.198607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.262967 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.002 local terms energy: -155.752032 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -516.211440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.211440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.250108 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.201 local terms energy: -136.941705 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -579.603146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776946 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.293 local terms energy: -157.685922 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -497.429330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.429330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.517302 (E_RNA) where: Base-Base interactions energy: -364.053 where: short stacking energy: -134.269 Base-Backbone interact. energy: -1.070 local terms energy: -134.394009 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -515.128041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.128041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.015573 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.270 local terms energy: -140.836710 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 2.888 (S_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: 15 Temperature: 1.200000 Total energy: -419.698563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.698563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.830630 (E_RNA) where: Base-Base interactions energy: -302.909 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.856 local terms energy: -132.201372 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 16.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -546.435719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.800036 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.592 local terms energy: -132.909407 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -45.201 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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -424.297988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.297988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.603886 (E_RNA) where: Base-Base interactions energy: -314.697 where: short stacking energy: -119.573 Base-Backbone interact. energy: -0.589 local terms energy: -122.318422 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -34.588 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: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -426.021000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.021000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.396399 (E_RNA) where: Base-Base interactions energy: -327.540 where: short stacking energy: -126.251 Base-Backbone interact. energy: 0.532 local terms energy: -112.388872 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 13.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -598.038029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.038029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305474 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.000 local terms energy: -169.535820 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -51.779 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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -538.557447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.984639 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.273 local terms energy: -149.983236 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -584.638311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838702 (E_RNA) where: Base-Base interactions energy: -429.088 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.027 local terms energy: -156.029500 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -497.293233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.293233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.679952 (E_RNA) where: Base-Base interactions energy: -368.902 where: short stacking energy: -146.475 Base-Backbone interact. energy: 0.083 local terms energy: -132.860997 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -514.242295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.242295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.059551 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -142.590 Base-Backbone interact. energy: 0.739 local terms energy: -146.386680 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 2.817 (S_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: 16 Temperature: 1.150000 Total energy: -484.530888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.530888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.642856 (E_RNA) where: Base-Base interactions energy: -361.071 where: short stacking energy: -137.282 Base-Backbone interact. energy: -0.897 local terms energy: -127.675028 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 5.112 (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: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -568.990039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074363 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.002 local terms energy: -157.837931 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -388.664474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.664474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.583157 (E_RNA) where: Base-Base interactions energy: -280.009 where: short stacking energy: -109.353 Base-Backbone interact. energy: -0.668 local terms energy: -123.892100 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 14.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -421.337352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.337352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.792275 (E_RNA) where: Base-Base interactions energy: -309.140 where: short stacking energy: -121.526 Base-Backbone interact. energy: 0.235 local terms energy: -120.910879 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -396.645809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.645809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.394118 (E_RNA) where: Base-Base interactions energy: -283.251 where: short stacking energy: -113.874 Base-Backbone interact. energy: -0.610 local terms energy: -129.816750 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 16.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -602.882841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.882841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301328 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.004 local terms energy: -170.532621 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.989 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: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -593.526185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790530 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -161.629 Base-Backbone interact. energy: 1.248 local terms energy: -167.387998 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -531.746682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.746682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.189378 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -133.396 Base-Backbone interact. energy: -1.189 local terms energy: -144.287024 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -532.909488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.909488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.543718 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.241 local terms energy: -138.605683 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -493.983035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.983035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683815 (E_RNA) where: Base-Base interactions energy: -362.216 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.060 local terms energy: -136.408212 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -38.959 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -568.454046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.978213 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.000 local terms energy: -157.665085 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.135 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -479.548762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.548762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.349132 (E_RNA) where: Base-Base interactions energy: -347.215 where: short stacking energy: -131.414 Base-Backbone interact. energy: -1.812 local terms energy: -138.321461 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 7.800 (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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -445.516445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.516445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.922245 (E_RNA) where: Base-Base interactions energy: -319.902 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.400 local terms energy: -132.620192 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -377.011065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.011065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.855368 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -103.819 Base-Backbone interact. energy: 0.965 local terms energy: -128.119593 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 20.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -385.711958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.711958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.119789 (E_RNA) where: Base-Base interactions energy: -292.462 where: short stacking energy: -106.639 Base-Backbone interact. energy: -1.112 local terms energy: -105.628721 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 13.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -602.727227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.727227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.964521 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.004 local terms energy: -164.652571 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -598.133283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.133283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.234271 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.001 local terms energy: -167.485665 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -50.033 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -530.580681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776145 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -141.946 Base-Backbone interact. energy: 3.971 local terms energy: -145.448885 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 2.195 (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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -542.943150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.943150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.746866 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -147.225 Base-Backbone interact. energy: 0.686 local terms energy: -147.175579 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 4.804 (S_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: 18 Temperature: 1.100000 Total energy: -586.290108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540559 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.291 local terms energy: -161.295855 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.267 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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -493.354225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.354225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.029978 (E_RNA) where: Base-Base interactions energy: -367.129 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.145 local terms energy: -130.756119 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -509.745622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.745622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667010 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.620 local terms energy: -139.946981 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -439.081481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.081481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.620790 (E_RNA) where: Base-Base interactions energy: -322.381 where: short stacking energy: -119.913 Base-Backbone interact. energy: 2.603 local terms energy: -130.843540 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 11.539 (S_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: 18 Temperature: 1.300000 Total energy: -380.510275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.510275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.696820 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -97.788 Base-Backbone interact. energy: -1.305 local terms energy: -125.978243 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 17.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -405.585602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.585602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.043115 (E_RNA) where: Base-Base interactions energy: -306.051 where: short stacking energy: -113.320 Base-Backbone interact. energy: 0.263 local terms energy: -106.800162 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -606.549364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.549364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.667515 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.015 local terms energy: -164.988967 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -595.668741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.668741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123446 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.001 local terms energy: -166.774378 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.041 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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -527.257493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.257493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.130128 (E_RNA) where: Base-Base interactions energy: -387.655 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.196 local terms energy: -140.279638 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -576.090205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451507 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.006 local terms energy: -149.464813 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -536.670063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.670063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.415986 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.020 local terms energy: -145.544614 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -484.259385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.259385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.093760 (E_RNA) where: Base-Base interactions energy: -351.940 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.097 local terms energy: -139.056579 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -490.900990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.900990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805267 (E_RNA) where: Base-Base interactions energy: -356.583 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.224 local terms energy: -137.722602 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -484.206985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.206985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.748928 (E_RNA) where: Base-Base interactions energy: -353.857 where: short stacking energy: -137.679 Base-Backbone interact. energy: -0.110 local terms energy: -136.782483 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -409.571425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.571425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.852166 (E_RNA) where: Base-Base interactions energy: -302.358 where: short stacking energy: -122.430 Base-Backbone interact. energy: -0.838 local terms energy: -121.655848 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 15.281 (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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -424.710351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.710351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.446567 (E_RNA) where: Base-Base interactions energy: -311.411 where: short stacking energy: -117.656 Base-Backbone interact. energy: -1.100 local terms energy: -120.935477 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -611.270186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.270186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.477815 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.001 local terms energy: -173.384518 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -590.356878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546211 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.012 local terms energy: -162.481004 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -579.734081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.734081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242869 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.179 local terms energy: -155.433343 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -47.247 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -514.432633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.432633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.942261 (E_RNA) where: Base-Base interactions energy: -371.983 where: short stacking energy: -140.220 Base-Backbone interact. energy: 1.113 local terms energy: -145.072390 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -545.833925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.554050 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.340 local terms energy: -145.330947 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -44.954 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -492.056752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.056752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.312311 (E_RNA) where: Base-Base interactions energy: -367.061 where: short stacking energy: -135.600 Base-Backbone interact. energy: 5.734 local terms energy: -133.984782 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -484.112775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.112775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.089313 (E_RNA) where: Base-Base interactions energy: -346.017 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.371 local terms energy: -144.701421 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -475.462299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.462299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.286411 (E_RNA) where: Base-Base interactions energy: -342.755 where: short stacking energy: -127.434 Base-Backbone interact. energy: 0.011 local terms energy: -136.052126 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -460.161547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.161547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.145634 (E_RNA) where: Base-Base interactions energy: -334.758 where: short stacking energy: -130.187 Base-Backbone interact. energy: -1.102 local terms energy: -130.285534 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -394.082101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.082101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.760696 (E_RNA) where: Base-Base interactions energy: -294.969 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.593 local terms energy: -113.198614 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 14.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -614.060601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.060601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.361230 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.000 local terms energy: -174.613510 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -582.369906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.369906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419466 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.006 local terms energy: -153.945394 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -588.963385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.963385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109516 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.002 local terms energy: -159.411856 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -569.649001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.126745 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.001 local terms energy: -152.047420 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.478 (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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -524.605239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.605239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.302607 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -139.133 Base-Backbone interact. energy: 1.054 local terms energy: -134.867119 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -37.723 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -486.243502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.243502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.258974 (E_RNA) where: Base-Base interactions energy: -364.081 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.597 local terms energy: -130.580959 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -482.339552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.339552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.788798 (E_RNA) where: Base-Base interactions energy: -350.456 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.062 local terms energy: -137.271024 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 5.449 (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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -477.054943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.054943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.545592 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -127.118 Base-Backbone interact. energy: -1.373 local terms energy: -130.582722 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 8.491 (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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -464.417629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.417629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.562239 (E_RNA) where: Base-Base interactions energy: -339.085 where: short stacking energy: -128.183 Base-Backbone interact. energy: 0.448 local terms energy: -129.925464 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 4.145 (S_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: 21 Temperature: 1.350000 Total energy: -392.088678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.088678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.846961 (E_RNA) where: Base-Base interactions energy: -284.754 where: short stacking energy: -107.916 Base-Backbone interact. energy: -1.464 local terms energy: -117.628467 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 11.758 (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: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -599.490417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.490417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565319 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.000 local terms energy: -164.002515 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -601.836864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.836864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.875180 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.003 local terms energy: -169.581260 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -568.697288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344181 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.002 local terms energy: -153.763740 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -47.978 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -581.471736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.471736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638501 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.008 local terms energy: -159.539857 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -499.769649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.769649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.968584 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.127 local terms energy: -141.420751 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -515.508192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.508192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.663397 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -145.172 Base-Backbone interact. energy: 1.184 local terms energy: -137.645644 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -492.835101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.835101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.628072 (E_RNA) where: Base-Base interactions energy: -366.566 where: short stacking energy: -139.584 Base-Backbone interact. energy: -1.639 local terms energy: -130.423203 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -467.211956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.211956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.292197 (E_RNA) where: Base-Base interactions energy: -340.106 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.088 local terms energy: -130.097833 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 3.080 (S_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: 22 Temperature: 1.300000 Total energy: -434.965932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.965932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.091196 (E_RNA) where: Base-Base interactions energy: -323.950 where: short stacking energy: -124.234 Base-Backbone interact. energy: 0.931 local terms energy: -118.072542 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 6.125 (S_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: 22 Temperature: 1.350000 Total energy: -380.875304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.875304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.289471 (E_RNA) where: Base-Base interactions energy: -287.132 where: short stacking energy: -106.063 Base-Backbone interact. energy: 0.718 local terms energy: -105.875714 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 11.414 (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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -593.299798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624070 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.001 local terms energy: -164.649789 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -593.346114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572637 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.020 local terms energy: -156.787177 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.736 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: 23 Temperature: 1.000000 Total energy: -562.977745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.977745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379042 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.431 local terms energy: -158.115874 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -576.711113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.753381 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.259 local terms energy: -153.145778 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -487.469242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.469242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.667074 (E_RNA) where: Base-Base interactions energy: -349.566 where: short stacking energy: -129.563 Base-Backbone interact. energy: 0.252 local terms energy: -145.011309 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -509.457938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.457938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.957350 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -138.268 Base-Backbone interact. energy: 2.468 local terms energy: -144.051996 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -493.629445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.629445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711744 (E_RNA) where: Base-Base interactions energy: -363.563 where: short stacking energy: -129.269 Base-Backbone interact. energy: 7.049 local terms energy: -143.197509 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 6.082 (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: 23 Temperature: 1.250000 Total energy: -469.120911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.120911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.711217 (E_RNA) where: Base-Base interactions energy: -338.270 where: short stacking energy: -125.848 Base-Backbone interact. energy: 0.196 local terms energy: -136.636904 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -454.234032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.234032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.548639 (E_RNA) where: Base-Base interactions energy: -327.477 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.424 local terms energy: -135.647727 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -404.925123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.925123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.613887 (E_RNA) where: Base-Base interactions energy: -300.248 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.234 local terms energy: -119.131860 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 14.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -612.452644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.452644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.489374 (E_RNA) where: Base-Base interactions energy: -445.371 where: short stacking energy: -171.142 Base-Backbone interact. energy: 0.791 local terms energy: -167.910288 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -597.686092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831845 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.001 local terms energy: -155.647736 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -582.208574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521488 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.009 local terms energy: -162.791446 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.176 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -560.977820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414433 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.002 local terms energy: -154.404261 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -507.820567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.820567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.026529 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -140.361 Base-Backbone interact. energy: 2.450 local terms energy: -136.726613 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -40.920 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: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -500.262112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.262112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.330575 (E_RNA) where: Base-Base interactions energy: -369.484 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.363 local terms energy: -137.800496 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -487.386697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.386697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.241758 (E_RNA) where: Base-Base interactions energy: -360.085 where: short stacking energy: -135.257 Base-Backbone interact. energy: 0.062 local terms energy: -130.218294 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -36.278 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -475.194076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.194076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.932912 (E_RNA) where: Base-Base interactions energy: -350.805 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.941 local terms energy: -129.186600 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 5.739 (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: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -468.858319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.858319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.113367 (E_RNA) where: Base-Base interactions energy: -354.162 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.746 local terms energy: -120.204805 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -423.362077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.362077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.817448 (E_RNA) where: Base-Base interactions energy: -309.779 where: short stacking energy: -121.891 Base-Backbone interact. energy: -1.553 local terms energy: -124.485572 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 12.455 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -607.651315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.764521 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.012 local terms energy: -166.964912 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -598.314771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.572555 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.346 local terms energy: -164.539160 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -584.285390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.285390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454637 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.017 local terms energy: -161.901598 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -51.028 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: 25 Temperature: 1.050000 Total energy: -575.795407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.795407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952994 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.003 local terms energy: -153.468394 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.455 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -527.757405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231870 (E_RNA) where: Base-Base interactions energy: -380.653 where: short stacking energy: -142.065 Base-Backbone interact. energy: 0.924 local terms energy: -149.503379 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -504.840773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.840773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.727566 (E_RNA) where: Base-Base interactions energy: -365.544 where: short stacking energy: -141.726 Base-Backbone interact. energy: -0.586 local terms energy: -144.597296 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -479.907800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.907800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.702305 (E_RNA) where: Base-Base interactions energy: -355.493 where: short stacking energy: -133.938 Base-Backbone interact. energy: 0.338 local terms energy: -128.546807 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -481.668055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.668055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.348785 (E_RNA) where: Base-Base interactions energy: -363.767 where: short stacking energy: -137.232 Base-Backbone interact. energy: 0.698 local terms energy: -124.510543 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -442.703933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.703933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.422999 (E_RNA) where: Base-Base interactions energy: -308.365 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.905 local terms energy: -139.153153 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -413.949476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.949476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.227507 (E_RNA) where: Base-Base interactions energy: -298.991 where: short stacking energy: -113.680 Base-Backbone interact. energy: 0.535 local terms energy: -123.853370 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -604.333891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504690 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.575 local terms energy: -161.994131 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -594.167472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833377 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.042 local terms energy: -166.606262 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -591.527212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.527212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.769107 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.000 local terms energy: -157.032774 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.986 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -568.377516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.377516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.801722 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.002 local terms energy: -146.304968 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -49.645 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -512.871545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567291 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -139.095 Base-Backbone interact. energy: 0.396 local terms energy: -138.716494 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -498.046545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.046545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.800552 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -140.858 Base-Backbone interact. energy: 0.017 local terms energy: -127.901090 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -494.420288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.420288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.988734 (E_RNA) where: Base-Base interactions energy: -355.013 where: short stacking energy: -133.567 Base-Backbone interact. energy: -1.226 local terms energy: -140.749806 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -482.493657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.493657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.694072 (E_RNA) where: Base-Base interactions energy: -350.549 where: short stacking energy: -120.072 Base-Backbone interact. energy: 3.627 local terms energy: -136.772529 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -458.999926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.999926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.908946 (E_RNA) where: Base-Base interactions energy: -335.824 where: short stacking energy: -122.724 Base-Backbone interact. energy: -0.987 local terms energy: -130.097708 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 7.909 (S_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: 26 Temperature: 1.350000 Total energy: -408.165405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.165405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.367585 (E_RNA) where: Base-Base interactions energy: -295.772 where: short stacking energy: -116.523 Base-Backbone interact. energy: 0.317 local terms energy: -124.912760 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 12.202 (S_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: 27 Temperature: 0.900000 Total energy: -596.385239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541849 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.003 local terms energy: -161.674258 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -588.454932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.454932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921458 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.042 local terms energy: -163.678114 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -585.269251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.453299 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.041 local terms energy: -164.082421 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.389 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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -514.596516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.596516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227116 (E_RNA) where: Base-Base interactions energy: -375.008 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.935 local terms energy: -139.284802 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -583.911973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282698 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.043 local terms energy: -155.991926 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -504.765566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.765566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.570356 (E_RNA) where: Base-Base interactions energy: -374.382 where: short stacking energy: -139.172 Base-Backbone interact. energy: 0.278 local terms energy: -134.466366 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 3.805 (S_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: 27 Temperature: 1.200000 Total energy: -501.060281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.060281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.509247 (E_RNA) where: Base-Base interactions energy: -374.211 where: short stacking energy: -137.820 Base-Backbone interact. energy: 0.019 local terms energy: -131.317584 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 4.449 (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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -485.170248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.170248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.096558 (E_RNA) where: Base-Base interactions energy: -362.600 where: short stacking energy: -129.959 Base-Backbone interact. energy: 0.856 local terms energy: -125.353213 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -38.393 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -484.462653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.462653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.368235 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.668 local terms energy: -121.814021 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 10.906 (S_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: 27 Temperature: 1.350000 Total energy: -423.590410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.590410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.294222 (E_RNA) where: Base-Base interactions energy: -305.507 where: short stacking energy: -116.293 Base-Backbone interact. energy: 2.084 local terms energy: -134.524598 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 13.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -604.836972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.836972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924063 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.000 local terms energy: -162.547504 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -588.585849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.585849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735620 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.002 local terms energy: -159.061816 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -593.549170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754855 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.001 local terms energy: -171.049081 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -523.591057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.591057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.621153 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -139.909 Base-Backbone interact. energy: 0.807 local terms energy: -136.898873 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -35.191 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -575.689447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794287 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.009 local terms energy: -151.676640 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -501.318735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.318735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667997 (E_RNA) where: Base-Base interactions energy: -356.741 where: short stacking energy: -135.544 Base-Backbone interact. energy: -1.437 local terms energy: -144.489990 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -498.701924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.701924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.210970 (E_RNA) where: Base-Base interactions energy: -367.909 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.336 local terms energy: -137.966505 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -484.909667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.909667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.391187 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.069 local terms energy: -123.752416 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -461.240755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.240755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.944714 (E_RNA) where: Base-Base interactions energy: -351.092 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.729 local terms energy: -115.123770 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 5.704 (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: 28 Temperature: 1.350000 Total energy: -423.764659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.764659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.354070 (E_RNA) where: Base-Base interactions energy: -317.658 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.414 local terms energy: -118.281689 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 12.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -600.519873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.519873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880223 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.003 local terms energy: -164.906645 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.192 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -608.924428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.035661 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.000 local terms energy: -170.793732 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -48.185 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: 29 Temperature: 1.000000 Total energy: -581.227954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495021 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.006 local terms energy: -156.556565 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -579.077865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.077865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139004 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.001 local terms energy: -150.034499 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -519.285285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.311754 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.044 local terms energy: -147.870113 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -499.939057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.939057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.472128 (E_RNA) where: Base-Base interactions energy: -366.991 where: short stacking energy: -139.411 Base-Backbone interact. energy: 1.158 local terms energy: -137.639003 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -500.891842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.891842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.496477 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -134.549 Base-Backbone interact. energy: -0.586 local terms energy: -137.483404 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -39.608 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -490.893491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.087870 (E_RNA) where: Base-Base interactions energy: -352.389 where: short stacking energy: -135.202 Base-Backbone interact. energy: -0.251 local terms energy: -140.448308 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 2.194 (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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -463.863179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.863179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.212487 (E_RNA) where: Base-Base interactions energy: -343.648 where: short stacking energy: -126.596 Base-Backbone interact. energy: 1.843 local terms energy: -127.407724 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -401.566001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.566001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.847081 (E_RNA) where: Base-Base interactions energy: -310.277 where: short stacking energy: -116.677 Base-Backbone interact. energy: 2.631 local terms energy: -106.201014 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 12.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -602.954878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.119399 (E_RNA) where: Base-Base interactions energy: -438.830 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.000 local terms energy: -164.288493 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -601.672466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950706 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.000 local terms energy: -161.974684 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -580.166065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.258679 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.002 local terms energy: -156.896375 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -572.689262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.139433 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.003 local terms energy: -155.913187 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.123 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -517.627395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.627395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.454934 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.895 local terms energy: -130.699405 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -486.519096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.519096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.375946 (E_RNA) where: Base-Base interactions energy: -351.316 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.770 local terms energy: -139.290056 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 4.857 (S_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: 30 Temperature: 1.200000 Total energy: -506.971024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.971024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193713 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -131.156 Base-Backbone interact. energy: -0.508 local terms energy: -144.569441 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -486.325102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.325102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.542404 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -136.252 Base-Backbone interact. energy: 1.171 local terms energy: -121.464402 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -404.123107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.123107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.758998 (E_RNA) where: Base-Base interactions energy: -311.247 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.377 local terms energy: -111.134149 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 18.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -460.393313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.022870 (E_RNA) where: Base-Base interactions energy: -338.530 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.365 local terms energy: -128.048415 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -603.658843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.875391 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.001 local terms energy: -163.231418 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -594.760965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025227 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.001 local terms energy: -162.262835 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -586.473309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164397 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.001 local terms energy: -165.937236 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -579.578314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964787 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.001 local terms energy: -152.808415 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.728 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -514.704401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.704401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.107868 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.100 local terms energy: -140.909189 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -534.344756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.344756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.521383 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.727 local terms energy: -139.957152 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -493.169701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.387237 (E_RNA) where: Base-Base interactions energy: -361.713 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.222 local terms energy: -131.452751 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -34.461 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -492.029287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.221692 (E_RNA) where: Base-Base interactions energy: -362.739 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.351 local terms energy: -130.131651 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -393.273570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.273570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.430578 (E_RNA) where: Base-Base interactions energy: -287.418 where: short stacking energy: -102.886 Base-Backbone interact. energy: -0.828 local terms energy: -116.183725 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 11.157 (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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -464.640900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.640900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.161882 (E_RNA) where: Base-Base interactions energy: -346.383 where: short stacking energy: -132.589 Base-Backbone interact. energy: -1.192 local terms energy: -125.048362 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -607.257987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.441106 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.075 local terms energy: -169.580815 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -599.822962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.822962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847532 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.002 local terms energy: -158.735145 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -583.079748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.079748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404691 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.280 local terms energy: -156.093730 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -47.150 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: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -583.396877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.731960 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.002 local terms energy: -165.843531 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.180 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: 32 Temperature: 1.100000 Total energy: -537.308096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.308096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.206098 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -152.016 Base-Backbone interact. energy: 1.557 local terms energy: -147.025542 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 2.898 (S_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: 32 Temperature: 1.150000 Total energy: -516.459328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.459328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.425412 (E_RNA) where: Base-Base interactions energy: -369.859 where: short stacking energy: -140.667 Base-Backbone interact. energy: -1.252 local terms energy: -151.314409 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -514.117313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.117313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.022983 (E_RNA) where: Base-Base interactions energy: -370.840 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.362 local terms energy: -145.820658 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 2.906 (S_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: 32 Temperature: 1.250000 Total energy: -478.560912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.560912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.455790 (E_RNA) where: Base-Base interactions energy: -363.630 where: short stacking energy: -132.730 Base-Backbone interact. energy: 0.419 local terms energy: -118.244658 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -458.202167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.202167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258040 (E_RNA) where: Base-Base interactions energy: -336.759 where: short stacking energy: -127.619 Base-Backbone interact. energy: -0.365 local terms energy: -131.133639 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -388.780703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.780703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.460062 (E_RNA) where: Base-Base interactions energy: -292.004 where: short stacking energy: -114.253 Base-Backbone interact. energy: 0.012 local terms energy: -109.198303 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 11.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -607.221792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.221792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.440453 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.005 local terms energy: -167.013413 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -52.281 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -593.329147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.329147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598515 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.000 local terms energy: -166.417481 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -592.696220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.696220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.196564 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.001 local terms energy: -157.853203 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -579.176887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694785 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.006 local terms energy: -149.357891 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -532.000111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.000111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.352066 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -140.023 Base-Backbone interact. energy: 1.231 local terms energy: -141.280530 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -43.627 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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -508.351785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.351785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776203 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -132.664 Base-Backbone interact. energy: 1.535 local terms energy: -141.923475 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -500.666161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.666161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.586746 (E_RNA) where: Base-Base interactions energy: -372.859 where: short stacking energy: -140.374 Base-Backbone interact. energy: -0.183 local terms energy: -131.545069 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -485.578364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.578364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.085694 (E_RNA) where: Base-Base interactions energy: -354.185 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.307 local terms energy: -143.592862 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 12.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -476.429243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.429243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.846768 (E_RNA) where: Base-Base interactions energy: -364.319 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.195 local terms energy: -113.332347 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 1.418 (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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -391.449622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.449622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.776393 (E_RNA) where: Base-Base interactions energy: -298.034 where: short stacking energy: -102.534 Base-Backbone interact. energy: 1.124 local terms energy: -105.218980 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 10.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -601.603347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.603347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.838472 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.001 local terms energy: -163.164710 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -593.844586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916121 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.043 local terms energy: -162.821238 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -592.568780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.875602 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.589 local terms energy: -162.496516 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -582.947532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166646 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.001 local terms energy: -153.844210 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.548 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -535.481026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.481026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.931825 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.469 local terms energy: -133.164814 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -44.098 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: 34 Temperature: 1.150000 Total energy: -511.411547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.411547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007592 (E_RNA) where: Base-Base interactions energy: -366.884 where: short stacking energy: -139.264 Base-Backbone interact. energy: -0.527 local terms energy: -146.597120 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -489.126951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.126951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.277947 (E_RNA) where: Base-Base interactions energy: -364.435 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.429 local terms energy: -134.413970 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 10.151 (S_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: -489.687160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.687160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.358057 (E_RNA) where: Base-Base interactions energy: -369.771 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.227 local terms energy: -122.360277 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -487.845139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.845139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.531698 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.101 local terms energy: -113.055401 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -366.147400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.147400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.045345 (E_RNA) where: Base-Base interactions energy: -285.153 where: short stacking energy: -106.579 Base-Backbone interact. energy: -0.996 local terms energy: -97.604703 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 15.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -603.085306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.085306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.426818 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.001 local terms energy: -162.877909 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.342 (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: 35 Temperature: 0.950000 Total energy: -594.871728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106984 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -168.645 Base-Backbone interact. energy: 0.832 local terms energy: -161.899752 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.991 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -589.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692916 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.013 local terms energy: -158.569977 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -568.733414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.733414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120482 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.047 local terms energy: -153.293163 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -552.056369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.773400 (E_RNA) where: Base-Base interactions energy: -404.106 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.643 local terms energy: -148.024556 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -515.836382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.836382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.214155 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -135.658 Base-Backbone interact. energy: 2.630 local terms energy: -136.021674 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -478.405976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.405976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.354087 (E_RNA) where: Base-Base interactions energy: -344.750 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.749 local terms energy: -141.854512 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 8.948 (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: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -517.054494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.054494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.945656 (E_RNA) where: Base-Base interactions energy: -376.676 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.102 local terms energy: -141.168502 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -518.057791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.057791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.136315 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.140 local terms energy: -141.727199 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -359.401482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.401482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.927927 (E_RNA) where: Base-Base interactions energy: -250.369 where: short stacking energy: -105.074 Base-Backbone interact. energy: -1.075 local terms energy: -124.484152 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 16.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -608.680929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.680929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841440 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.001 local terms energy: -165.939987 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -598.818057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866872 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.002 local terms energy: -168.859665 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.034 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -583.122546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.376167 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.217 local terms energy: -158.752888 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -50.854 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -576.702758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.978049 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.045 local terms energy: -151.681372 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.416 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: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -505.863997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.863997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.843632 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -136.577 Base-Backbone interact. energy: -0.059 local terms energy: -128.889984 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -34.727 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -533.738896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.738896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.608333 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.409 local terms energy: -136.276151 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -507.547182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.326806 (E_RNA) where: Base-Base interactions energy: -370.961 where: short stacking energy: -142.317 Base-Backbone interact. energy: 0.209 local terms energy: -137.574130 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -474.831681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.831681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.010138 (E_RNA) where: Base-Base interactions energy: -357.401 where: short stacking energy: -132.353 Base-Backbone interact. energy: 1.931 local terms energy: -134.126092 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 13.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -494.355369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.355369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.737022 (E_RNA) where: Base-Base interactions energy: -371.689 where: short stacking energy: -140.142 Base-Backbone interact. energy: 0.559 local terms energy: -128.607292 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -341.054413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.054413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.408074 (E_RNA) where: Base-Base interactions energy: -259.991 where: short stacking energy: -98.471 Base-Backbone interact. energy: -0.761 local terms energy: -101.628121 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 20.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -601.312038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365806 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.003 local terms energy: -167.316282 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.723 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: 37 Temperature: 0.950000 Total energy: -596.298380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.298380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496309 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.001 local terms energy: -166.235762 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -588.155785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.155785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794781 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.002 local terms energy: -162.890616 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -587.505485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825800 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.000 local terms energy: -168.214759 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.277 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: 37 Temperature: 1.100000 Total energy: -528.046507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.046507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039779 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -142.453 Base-Backbone interact. energy: 2.719 local terms energy: -153.476612 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -524.675955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.675955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.109590 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.713 local terms energy: -140.536396 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -498.597290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.272119 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -135.160 Base-Backbone interact. energy: 4.853 local terms energy: -122.685168 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -508.598888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.598888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.040176 (E_RNA) where: Base-Base interactions energy: -376.170 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.595 local terms energy: -136.275966 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 4.441 (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: 37 Temperature: 1.300000 Total energy: -456.737723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.737723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.708690 (E_RNA) where: Base-Base interactions energy: -342.857 where: short stacking energy: -125.676 Base-Backbone interact. energy: 1.988 local terms energy: -121.997026 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 5.971 (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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -373.130451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.130451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.939873 (E_RNA) where: Base-Base interactions energy: -280.843 where: short stacking energy: -113.648 Base-Backbone interact. energy: -1.257 local terms energy: -109.839063 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 18.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -605.837856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.837856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.027509 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.000 local terms energy: -164.455218 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -593.686880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074537 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.002 local terms energy: -165.388427 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.847 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -587.057125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449247 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -174.312 Base-Backbone interact. energy: -0.001 local terms energy: -153.228283 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -579.235809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531639 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.002 local terms energy: -148.212486 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.015 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: 38 Temperature: 1.100000 Total energy: -545.858533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.858533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129706 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.379 local terms energy: -150.459016 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -500.746866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.746866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.009766 (E_RNA) where: Base-Base interactions energy: -366.650 where: short stacking energy: -130.499 Base-Backbone interact. energy: -0.796 local terms energy: -135.563742 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -545.478982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.478982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623233 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.833 local terms energy: -141.478362 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -46.003 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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -471.032213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.032213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.640805 (E_RNA) where: Base-Base interactions energy: -353.757 where: short stacking energy: -129.283 Base-Backbone interact. energy: 0.498 local terms energy: -118.382061 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -467.587392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.587392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.947825 (E_RNA) where: Base-Base interactions energy: -348.459 where: short stacking energy: -129.163 Base-Backbone interact. energy: -0.676 local terms energy: -120.812452 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -423.554088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.554088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.415291 (E_RNA) where: Base-Base interactions energy: -318.259 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.567 local terms energy: -111.589235 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -599.939073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274132 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.006 local terms energy: -162.366445 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -595.523059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690870 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.001 local terms energy: -158.720982 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -587.926165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.926165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043733 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.001 local terms energy: -160.097255 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -574.861860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086054 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -155.877 Base-Backbone interact. energy: -1.163 local terms energy: -152.902595 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -580.189390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.651154 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.004 local terms energy: -150.709005 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -528.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.375805 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.752 local terms energy: -138.729326 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -496.330203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.330203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.398203 (E_RNA) where: Base-Base interactions energy: -371.380 where: short stacking energy: -133.058 Base-Backbone interact. energy: -1.463 local terms energy: -128.555203 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -480.873837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.873837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.728382 (E_RNA) where: Base-Base interactions energy: -348.155 where: short stacking energy: -134.647 Base-Backbone interact. energy: 1.518 local terms energy: -136.091845 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -38.305 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -458.620339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.620339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.402446 (E_RNA) where: Base-Base interactions energy: -327.282 where: short stacking energy: -127.098 Base-Backbone interact. energy: -0.499 local terms energy: -135.620910 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 4.782 (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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -421.032610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.032610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.252281 (E_RNA) where: Base-Base interactions energy: -321.157 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.402 local terms energy: -107.692707 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -602.889750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.889750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127307 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.001 local terms energy: -165.932507 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -599.818168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201543 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.000 local terms energy: -172.952821 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -588.545697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680901 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.043 local terms energy: -152.823436 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -557.389088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.389088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.564372 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.323 local terms energy: -143.748840 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -580.831446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177718 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.001 local terms energy: -150.394370 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.513 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: 40 Temperature: 1.150000 Total energy: -536.183830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.183830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594063 (E_RNA) where: Base-Base interactions energy: -394.907 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.673 local terms energy: -142.014117 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 1.410 (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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -498.028956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.028956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.882951 (E_RNA) where: Base-Base interactions energy: -354.903 where: short stacking energy: -127.943 Base-Backbone interact. energy: -0.053 local terms energy: -145.926786 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -498.455658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.455658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.446864 (E_RNA) where: Base-Base interactions energy: -364.892 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.314 local terms energy: -134.241027 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -40.448 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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -448.394418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.394418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776221 (E_RNA) where: Base-Base interactions energy: -330.944 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.767 local terms energy: -121.065552 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 4.382 (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: 40 Temperature: 1.350000 Total energy: -454.996417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.996417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.793153 (E_RNA) where: Base-Base interactions energy: -341.013 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.510 local terms energy: -119.269956 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -601.578498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.578498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.993561 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.164 local terms energy: -168.899594 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -50.331 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: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -585.291941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595243 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.092 local terms energy: -158.925181 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -592.357084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.357084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.499606 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.007 local terms energy: -162.534489 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.962 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -566.363081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.363081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678872 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.003 local terms energy: -142.708031 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -552.344241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.992607 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -158.790 Base-Backbone interact. energy: 1.159 local terms energy: -149.152836 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -524.963189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.316239 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.112 local terms energy: -134.862464 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -43.707 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -486.791906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.458788 (E_RNA) where: Base-Base interactions energy: -366.954 where: short stacking energy: -142.925 Base-Backbone interact. energy: -1.478 local terms energy: -124.026780 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 5.667 (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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -504.993804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.993804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.601003 (E_RNA) where: Base-Base interactions energy: -362.923 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.418 local terms energy: -143.259971 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -458.636618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.636618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.386603 (E_RNA) where: Base-Base interactions energy: -325.414 where: short stacking energy: -126.461 Base-Backbone interact. energy: -0.543 local terms energy: -141.503486 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -424.645686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.645686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.500641 (E_RNA) where: Base-Base interactions energy: -312.941 where: short stacking energy: -119.695 Base-Backbone interact. energy: -0.455 local terms energy: -120.105046 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -606.618711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.618711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.763722 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.001 local terms energy: -163.342748 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -586.774222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.774222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074716 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.004 local terms energy: -164.531230 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -584.530148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631591 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.004 local terms energy: -160.113209 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -572.116894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.449551 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.243 local terms energy: -148.209862 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -553.605537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.605537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087554 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.339 local terms energy: -140.539105 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -44.868 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -552.022589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.022589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438952 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.317 local terms energy: -146.637633 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -43.148 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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -517.862151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.862151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.419673 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.171 local terms energy: -131.061092 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -496.179674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.179674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.689229 (E_RNA) where: Base-Base interactions energy: -366.323 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.319 local terms energy: -130.047392 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -38.427 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -457.868378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.868378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.625026 (E_RNA) where: Base-Base interactions energy: -334.847 where: short stacking energy: -133.499 Base-Backbone interact. energy: 0.277 local terms energy: -133.443550 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -441.265958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.265958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.754675 (E_RNA) where: Base-Base interactions energy: -325.228 where: short stacking energy: -122.620 Base-Backbone interact. energy: -1.026 local terms energy: -121.499830 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 6.489 (S_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: 43 Temperature: 0.900000 Total energy: -610.481893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.481893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703956 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.000 local terms energy: -166.111148 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -599.549853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.549853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875698 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -170.878161 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -586.320892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554095 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.006 local terms energy: -156.877220 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -580.378792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985535 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.002 local terms energy: -158.501724 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.432 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -546.624105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.696929 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.300 local terms energy: -147.267746 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -44.389 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -554.796161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934704 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.345 local terms energy: -148.375222 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -45.074 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -510.320971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.320971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.996738 (E_RNA) where: Base-Base interactions energy: -368.906 where: short stacking energy: -131.839 Base-Backbone interact. energy: 0.582 local terms energy: -142.673003 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.102 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: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -470.026876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.026876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.303810 (E_RNA) where: Base-Base interactions energy: -341.281 where: short stacking energy: -124.539 Base-Backbone interact. energy: 2.023 local terms energy: -136.044952 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -441.534117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.534117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.789517 (E_RNA) where: Base-Base interactions energy: -336.129 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.258 local terms energy: -111.402619 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -432.144014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.144014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.022050 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.912 local terms energy: -118.967614 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -608.420611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575715 (E_RNA) where: Base-Base interactions energy: -443.103 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.042 local terms energy: -165.430900 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -600.517567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589610 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.002 local terms energy: -159.616955 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -583.479940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.479940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871402 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.001 local terms energy: -153.964732 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -578.531096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.108239 (E_RNA) where: Base-Base interactions energy: -418.837 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.193 local terms energy: -160.077536 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -545.762234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.762234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.893941 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.685 local terms energy: -141.797685 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -556.114681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.114681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343225 (E_RNA) where: Base-Base interactions energy: -407.734 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.658 local terms energy: -147.951445 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -503.319152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.319152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507828 (E_RNA) where: Base-Base interactions energy: -365.334 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.066 local terms energy: -141.107862 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -505.691982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.691982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.487632 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.322 local terms energy: -141.158219 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -444.470771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.470771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.381860 (E_RNA) where: Base-Base interactions energy: -328.908 where: short stacking energy: -128.224 Base-Backbone interact. energy: -1.309 local terms energy: -121.165406 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -34.925 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -424.856712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.856712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.326678 (E_RNA) where: Base-Base interactions energy: -322.040 where: short stacking energy: -117.835 Base-Backbone interact. energy: 2.892 local terms energy: -113.178667 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 7.470 (S_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: 45 Temperature: 0.900000 Total energy: -609.133210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.133210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449150 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.001 local terms energy: -169.182520 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -589.198248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442135 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.156 local terms energy: -164.974594 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -590.908099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429205 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.129 local terms energy: -172.404646 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -577.342407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.342407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.647172 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.002 local terms energy: -147.747848 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -553.994669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.527612 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -158.389 Base-Backbone interact. energy: 0.358 local terms energy: -139.158725 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -555.238981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.393610 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.364 local terms energy: -152.081060 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -45.235 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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -501.633841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.633841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.504403 (E_RNA) where: Base-Base interactions energy: -362.578 where: short stacking energy: -132.669 Base-Backbone interact. energy: -1.200 local terms energy: -138.725603 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -40.327 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -496.792256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.792256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.016756 (E_RNA) where: Base-Base interactions energy: -370.923 where: short stacking energy: -137.516 Base-Backbone interact. energy: 3.361 local terms energy: -130.454533 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -430.866441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.866441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.585324 (E_RNA) where: Base-Base interactions energy: -316.262 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.876 local terms energy: -124.448106 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -441.939189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.939189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.917775 (E_RNA) where: Base-Base interactions energy: -335.459 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.438 local terms energy: -120.020666 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 13.979 (S_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: 46 Temperature: 0.900000 Total energy: -610.153017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.244984 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.001 local terms energy: -169.182699 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -584.244545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.244545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394801 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.001 local terms energy: -164.806378 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -590.114399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.194848 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.003 local terms energy: -156.457010 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -560.967416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.967416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.349263 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.042 local terms energy: -162.242555 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.788 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: 46 Temperature: 1.100000 Total energy: -556.508838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943891 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.231 local terms energy: -144.175945 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -536.822372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.822372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.126897 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.362 local terms energy: -145.433779 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -44.532 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -507.071900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.071900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.921910 (E_RNA) where: Base-Base interactions energy: -376.494 where: short stacking energy: -141.607 Base-Backbone interact. energy: 5.942 local terms energy: -138.369859 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 1.850 (S_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: 46 Temperature: 1.250000 Total energy: -490.145164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.145164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.108001 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.643 local terms energy: -111.731023 where: bonds (distance) C4'-P energy: -2.970 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -462.272292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.272292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.273633 (E_RNA) where: Base-Base interactions energy: -348.340 where: short stacking energy: -127.911 Base-Backbone interact. energy: -0.047 local terms energy: -117.886000 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -439.556765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.556765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.444021 (E_RNA) where: Base-Base interactions energy: -328.639 where: short stacking energy: -125.724 Base-Backbone interact. energy: -0.608 local terms energy: -123.196429 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 12.887 (S_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: 47 Temperature: 0.900000 Total energy: -597.360359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537103 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.001 local terms energy: -158.176935 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -596.836759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173019 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -162.187605 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -584.745838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785822 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.001 local terms energy: -152.920736 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -559.717632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100741 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.136 local terms energy: -160.573897 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -561.095935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.095935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.794953 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.004 local terms energy: -146.729140 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -537.599095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.599095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.781028 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -145.587 Base-Backbone interact. energy: 0.140 local terms energy: -140.861863 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -527.642053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.063085 (E_RNA) where: Base-Base interactions energy: -391.045 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.433 local terms energy: -136.585331 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -497.997660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.997660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.834738 (E_RNA) where: Base-Base interactions energy: -367.925 where: short stacking energy: -135.759 Base-Backbone interact. energy: 0.513 local terms energy: -131.422206 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -446.360595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.360595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.031657 (E_RNA) where: Base-Base interactions energy: -329.584 where: short stacking energy: -120.036 Base-Backbone interact. energy: -0.200 local terms energy: -122.247508 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 5.671 (S_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: 47 Temperature: 1.350000 Total energy: -429.158498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.158498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.141661 (E_RNA) where: Base-Base interactions energy: -316.492 where: short stacking energy: -111.115 Base-Backbone interact. energy: -0.865 local terms energy: -115.784993 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -603.439296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066825 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.001 local terms energy: -171.316173 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -595.861303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207052 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.002 local terms energy: -162.764263 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -51.521 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -585.519569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.519569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002609 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.000 local terms energy: -157.319291 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -576.654369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029986 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.089 local terms energy: -158.703127 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -45.674 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -544.607018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.607018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143222 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.196 local terms energy: -138.933825 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -575.924882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.124430 (E_RNA) where: Base-Base interactions energy: -418.058 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.015 local terms energy: -158.051740 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -525.770926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.770926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.240926 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -142.635 Base-Backbone interact. energy: 2.221 local terms energy: -141.812459 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -40.892 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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -488.449007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.449007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.538374 (E_RNA) where: Base-Base interactions energy: -358.998 where: short stacking energy: -128.547 Base-Backbone interact. energy: 2.225 local terms energy: -134.765046 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 3.089 (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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -430.809873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.809873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.263535 (E_RNA) where: Base-Base interactions energy: -321.380 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.704 local terms energy: -116.180018 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -445.269714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.269714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.527962 (E_RNA) where: Base-Base interactions energy: -334.332 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.408 local terms energy: -121.787413 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 11.258 (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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -599.166725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348428 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.000 local terms energy: -160.359017 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -600.644293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.644293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.934480 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.005 local terms energy: -169.652315 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -591.448463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.920902 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.289 local terms energy: -157.578138 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.948 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: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -564.896357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.896357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073241 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.220 local terms energy: -156.987197 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -44.535 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -569.266016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348606 (E_RNA) where: Base-Base interactions energy: -415.797 where: short stacking energy: -155.700 Base-Backbone interact. energy: 1.190 local terms energy: -154.741553 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -567.226618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446282 (E_RNA) where: Base-Base interactions energy: -423.325 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.253 local terms energy: -143.868461 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -517.330242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496470 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -133.770 Base-Backbone interact. energy: 1.185 local terms energy: -142.415569 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 1.166 (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: 49 Temperature: 1.250000 Total energy: -441.070014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.070014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.502321 (E_RNA) where: Base-Base interactions energy: -322.516 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.774 local terms energy: -128.213025 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -464.728036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.728036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003065 (E_RNA) where: Base-Base interactions energy: -345.108 where: short stacking energy: -128.545 Base-Backbone interact. energy: 0.897 local terms energy: -122.791625 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -437.410344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.410344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.392471 (E_RNA) where: Base-Base interactions energy: -322.932 where: short stacking energy: -127.728 Base-Backbone interact. energy: 2.093 local terms energy: -129.055172 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 11.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -600.961846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.961846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.108357 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.002 local terms energy: -161.369739 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -596.827628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.827628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235695 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.001 local terms energy: -162.854558 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.562 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -572.172656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.172656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621314 (E_RNA) where: Base-Base interactions energy: -418.067 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.460 local terms energy: -154.094364 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.539 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -586.378356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457792 (E_RNA) where: Base-Base interactions energy: -425.377 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.002 local terms energy: -161.078086 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.779 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: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -572.584556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742827 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.003 local terms energy: -149.301300 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -546.132303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.132303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336651 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.393 local terms energy: -149.739318 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -45.785 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: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -509.867282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.867282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.051556 (E_RNA) where: Base-Base interactions energy: -367.867 where: short stacking energy: -140.267 Base-Backbone interact. energy: -0.417 local terms energy: -142.767794 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -455.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.039760 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -130.551 Base-Backbone interact. energy: -1.071 local terms energy: -112.441450 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 8.238 (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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -433.463150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.463150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.908594 (E_RNA) where: Base-Base interactions energy: -320.367 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.457 local terms energy: -128.799557 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 15.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -468.757544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.757544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.683219 (E_RNA) where: Base-Base interactions energy: -337.822 where: short stacking energy: -124.641 Base-Backbone interact. energy: -0.516 local terms energy: -133.345013 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -600.115731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251242 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.001 local terms energy: -173.517003 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -587.311876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745175 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.000 local terms energy: -158.422049 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -574.797251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994150 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.008 local terms energy: -156.990491 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -595.014582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493979 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.001 local terms energy: -162.321976 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -563.827959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189361 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.000 local terms energy: -149.212043 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -517.886591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.886591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.826874 (E_RNA) where: Base-Base interactions energy: -378.664 where: short stacking energy: -141.705 Base-Backbone interact. energy: -2.407 local terms energy: -137.756628 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -540.750455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.532793 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.237 local terms energy: -142.386530 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -454.427705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.427705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799601 (E_RNA) where: Base-Base interactions energy: -333.386 where: short stacking energy: -126.672 Base-Backbone interact. energy: -1.416 local terms energy: -129.997043 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -420.061968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.061968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.523940 (E_RNA) where: Base-Base interactions energy: -320.932 where: short stacking energy: -133.498 Base-Backbone interact. energy: 0.826 local terms energy: -110.417879 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 10.462 (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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -484.231072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.231072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.219210 (E_RNA) where: Base-Base interactions energy: -364.494 where: short stacking energy: -136.236 Base-Backbone interact. energy: 0.966 local terms energy: -127.690728 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 6.988 (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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -600.547173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.006105 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.003 local terms energy: -157.661956 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -599.961202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119492 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -168.690 Base-Backbone interact. energy: 0.906 local terms energy: -163.513686 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.925 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -590.098809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.098809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285615 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.005 local terms energy: -158.857768 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -51.610 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -566.670951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721236 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.013 local terms energy: -143.713470 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -45.977 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -515.973703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.973703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.654910 (E_RNA) where: Base-Base interactions energy: -369.909 where: short stacking energy: -129.831 Base-Backbone interact. energy: -1.407 local terms energy: -145.338778 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -40.352 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -565.468516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757542 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.017 local terms energy: -137.081774 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.739 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: 52 Temperature: 1.200000 Total energy: -546.675952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.675952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922471 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.143 local terms energy: -148.566118 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -438.789335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.789335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.006073 (E_RNA) where: Base-Base interactions energy: -329.482 where: short stacking energy: -131.169 Base-Backbone interact. energy: -1.349 local terms energy: -122.175037 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 14.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -477.232764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.232764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.292967 (E_RNA) where: Base-Base interactions energy: -358.184 where: short stacking energy: -131.633 Base-Backbone interact. energy: -0.149 local terms energy: -124.960601 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 6.060 (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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -413.768382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.768382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.484498 (E_RNA) where: Base-Base interactions energy: -313.144 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.437 local terms energy: -116.902853 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 16.716 (S_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: 53 Temperature: 0.900000 Total energy: -607.043892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.043892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.102711 (E_RNA) where: Base-Base interactions energy: -443.059 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.002 local terms energy: -164.512098 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -594.504973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717861 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.001 local terms energy: -159.491513 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -597.293176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362480 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -167.555332 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -568.777160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.777160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909393 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.055 local terms energy: -147.502923 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -526.870098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.870098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.078040 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.468 local terms energy: -135.711970 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -570.047522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.047522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365777 (E_RNA) where: Base-Base interactions energy: -417.675 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.004 local terms energy: -152.687232 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -505.374435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387207 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.191 local terms energy: -127.380192 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -478.062383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.062383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839607 (E_RNA) where: Base-Base interactions energy: -350.067 where: short stacking energy: -120.101 Base-Backbone interact. energy: 2.423 local terms energy: -133.195704 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -441.870060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.870060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.368495 (E_RNA) where: Base-Base interactions energy: -314.417 where: short stacking energy: -116.630 Base-Backbone interact. energy: -1.476 local terms energy: -138.475890 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 12.498 (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: 53 Temperature: 1.350000 Total energy: -433.232254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.232254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.052892 (E_RNA) where: Base-Base interactions energy: -309.275 where: short stacking energy: -118.052 Base-Backbone interact. energy: 0.095 local terms energy: -136.908937 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 12.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -600.873359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.911655 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.001 local terms energy: -162.197270 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.335 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -604.032731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115576 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.085 local terms energy: -163.052314 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -568.512905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.665291 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -156.154 Base-Backbone interact. energy: 0.113 local terms energy: -146.494741 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.058 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -588.921189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066139 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -165.910 Base-Backbone interact. energy: 0.059 local terms energy: -161.672645 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -566.226898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.226898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608226 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.002 local terms energy: -152.202754 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -47.651 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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -527.708256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.708256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.272247 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.448 local terms energy: -135.372071 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -41.709 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -515.047665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.047665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.259697 (E_RNA) where: Base-Base interactions energy: -385.125 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.190 local terms energy: -133.095925 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -475.286535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.286535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.584235 (E_RNA) where: Base-Base interactions energy: -347.148 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.782 local terms energy: -128.654949 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 1.298 (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: 54 Temperature: 1.300000 Total energy: -454.494020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.494020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.243140 (E_RNA) where: Base-Base interactions energy: -339.096 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.358 local terms energy: -122.789337 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -418.891678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.891678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.104791 (E_RNA) where: Base-Base interactions energy: -313.165 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.833 local terms energy: -113.106641 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -595.376596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.376596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628318 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.002 local terms energy: -161.937081 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -52.089 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -593.906635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990620 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.000 local terms energy: -159.419355 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.222 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -582.246181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.246181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573650 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.723 local terms energy: -162.360130 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.959 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -573.426417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757004 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.239 local terms energy: -152.987518 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -581.934937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.259546 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.003 local terms energy: -158.275672 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -506.647371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.647371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401660 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.209 local terms energy: -126.446304 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -514.817399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.817399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.395388 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.155 local terms energy: -131.172313 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -40.117 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: 55 Temperature: 1.250000 Total energy: -460.964932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.964932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.336795 (E_RNA) where: Base-Base interactions energy: -336.923 where: short stacking energy: -127.892 Base-Backbone interact. energy: 0.478 local terms energy: -130.891119 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -494.373115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.373115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.907865 (E_RNA) where: Base-Base interactions energy: -370.597 where: short stacking energy: -131.014 Base-Backbone interact. energy: 1.665 local terms energy: -127.976381 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -402.288098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.288098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.158958 (E_RNA) where: Base-Base interactions energy: -295.563 where: short stacking energy: -111.911 Base-Backbone interact. energy: -0.559 local terms energy: -113.037340 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -598.934625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.934625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337131 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.000 local terms energy: -156.648118 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.143 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -588.294812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737252 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.000 local terms energy: -159.631173 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -580.096135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255870 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.012 local terms energy: -154.887997 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.263 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -575.818871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082963 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.003 local terms energy: -148.161565 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -48.430 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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -569.795087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.795087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913963 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.003 local terms energy: -154.686807 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -514.682113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.682113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808479 (E_RNA) where: Base-Base interactions energy: -390.379 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.058 local terms energy: -127.653460 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -514.045900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.045900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.501659 (E_RNA) where: Base-Base interactions energy: -389.655 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.060 local terms energy: -124.786091 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -458.183427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.183427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.841531 (E_RNA) where: Base-Base interactions energy: -341.994 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.606 local terms energy: -124.813680 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 8.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -496.124062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.124062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.654481 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.894 local terms energy: -134.037588 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -402.461385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.461385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.831630 (E_RNA) where: Base-Base interactions energy: -298.576 where: short stacking energy: -114.066 Base-Backbone interact. energy: -0.942 local terms energy: -114.313522 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 11.370 (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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -601.813108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.813108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.927732 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -173.574 Base-Backbone interact. energy: -0.000 local terms energy: -167.055703 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -588.487663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649868 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.002 local terms energy: -150.984046 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -593.973921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.973921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086296 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.001 local terms energy: -154.601944 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -579.163895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.163895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.771619 (E_RNA) where: Base-Base interactions energy: -418.258 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.575 local terms energy: -162.137609 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -568.350919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828478 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.002 local terms energy: -137.965310 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -47.516 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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -511.279412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.743818 (E_RNA) where: Base-Base interactions energy: -365.162 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.134 local terms energy: -149.447790 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 3.464 (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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -507.898971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.898971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.128309 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.374 local terms energy: -134.821617 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 2.229 (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: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -486.168280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.879165 (E_RNA) where: Base-Base interactions energy: -362.689 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.122 local terms energy: -125.068109 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -437.406741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.406741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.436717 (E_RNA) where: Base-Base interactions energy: -315.735 where: short stacking energy: -129.913 Base-Backbone interact. energy: -0.450 local terms energy: -130.251218 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 9.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -424.964897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.964897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.925197 (E_RNA) where: Base-Base interactions energy: -320.914 where: short stacking energy: -121.056 Base-Backbone interact. energy: -0.482 local terms energy: -111.529305 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 7.960 (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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -597.489634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818423 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.001 local terms energy: -158.624730 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -600.185589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.185589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.362085 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.000 local terms energy: -164.679292 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -584.092344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326149 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.006 local terms energy: -158.472667 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -578.277165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.277165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438289 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.002 local terms energy: -155.617451 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -577.344246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.344246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538947 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.002 local terms energy: -154.879702 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -50.411 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: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -498.294116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.294116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835564 (E_RNA) where: Base-Base interactions energy: -375.084 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.104 local terms energy: -124.647210 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -512.775470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.775470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.612971 (E_RNA) where: Base-Base interactions energy: -380.416 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.236 local terms energy: -132.960397 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -477.041741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.041741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.682343 (E_RNA) where: Base-Base interactions energy: -355.495 where: short stacking energy: -125.252 Base-Backbone interact. energy: 3.111 local terms energy: -127.299110 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 2.641 (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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -462.171838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.171838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832306 (E_RNA) where: Base-Base interactions energy: -346.580 where: short stacking energy: -124.420 Base-Backbone interact. energy: -0.568 local terms energy: -119.683970 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 4.660 (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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -444.305071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.305071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.705962 (E_RNA) where: Base-Base interactions energy: -324.790 where: short stacking energy: -119.734 Base-Backbone interact. energy: 0.930 local terms energy: -131.846603 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -599.133477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.133477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368771 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.000 local terms energy: -164.269241 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -600.081706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356208 (E_RNA) where: Base-Base interactions energy: -440.313 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.002 local terms energy: -160.040822 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -588.120744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.425553 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.002 local terms energy: -161.183388 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -585.581896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771895 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.003 local terms energy: -153.778286 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -578.198236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.198236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508539 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.001 local terms energy: -155.580955 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -523.314424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.314424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.631180 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -144.366 Base-Backbone interact. energy: 0.642 local terms energy: -129.172165 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -521.385307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.385307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.198017 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.183 local terms energy: -127.736824 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 2.813 (S_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: 59 Temperature: 1.250000 Total energy: -468.811200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.811200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.839512 (E_RNA) where: Base-Base interactions energy: -343.855 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.735 local terms energy: -126.250304 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -457.368557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.368557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301702 (E_RNA) where: Base-Base interactions energy: -347.282 where: short stacking energy: -126.566 Base-Backbone interact. energy: 2.011 local terms energy: -118.562501 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -462.356106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.356106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.489640 (E_RNA) where: Base-Base interactions energy: -344.606 where: short stacking energy: -127.868 Base-Backbone interact. energy: -1.222 local terms energy: -122.662242 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -605.520878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.520878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.611907 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.001 local terms energy: -167.331726 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.920 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -586.950055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.950055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355241 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.002 local terms energy: -150.168827 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -586.147537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215993 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.157 local terms energy: -156.682772 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -581.491722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.491722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795902 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.001 local terms energy: -161.172439 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -575.400131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.400131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.622687 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.001 local terms energy: -155.342305 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -512.267073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.267073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.914018 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -129.512 Base-Backbone interact. energy: 1.740 local terms energy: -140.963227 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -524.290421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.290421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211087 (E_RNA) where: Base-Base interactions energy: -384.745 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.146 local terms energy: -142.319721 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -469.469315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.469315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.580187 (E_RNA) where: Base-Base interactions energy: -346.857 where: short stacking energy: -116.371 Base-Backbone interact. energy: 0.609 local terms energy: -128.332647 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -453.750359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.750359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.332391 (E_RNA) where: Base-Base interactions energy: -341.557 where: short stacking energy: -122.378 Base-Backbone interact. energy: -0.422 local terms energy: -118.353496 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -466.238198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.238198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.564120 (E_RNA) where: Base-Base interactions energy: -349.721 where: short stacking energy: -123.922 Base-Backbone interact. energy: -0.890 local terms energy: -118.741335 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -598.612051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662331 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.001 local terms energy: -161.683091 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -595.749596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.817281 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.003 local terms energy: -154.873452 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -585.780564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886192 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.025 local terms energy: -158.253067 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.625 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -584.195015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396036 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.000 local terms energy: -152.721043 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -569.306181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320303 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.005 local terms energy: -143.825900 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -539.698263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.925622 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.334 local terms energy: -142.082753 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -44.332 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -521.082884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.082884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.357747 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.381 local terms energy: -140.005076 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -464.106225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.106225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.120698 (E_RNA) where: Base-Base interactions energy: -337.472 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.466 local terms energy: -137.183074 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -451.426304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.426304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.607911 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.612 local terms energy: -119.746373 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. 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: -434.210842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.210842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.380453 (E_RNA) where: Base-Base interactions energy: -325.505 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.212 local terms energy: -114.417134 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -613.852282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.852282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092728 (E_RNA) where: Base-Base interactions energy: -446.352 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.001 local terms energy: -167.740246 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -595.607398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.802824 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.001 local terms energy: -156.904837 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -589.164474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.164474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325032 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.003 local terms energy: -167.397463 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -584.042299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302995 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.007 local terms energy: -149.869053 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.401 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -569.448161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.448161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059078 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.000 local terms energy: -152.435274 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -544.039555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005418 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.311 local terms energy: -147.609872 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -504.919042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.919042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.103032 (E_RNA) where: Base-Base interactions energy: -376.315 where: short stacking energy: -135.874 Base-Backbone interact. energy: 0.617 local terms energy: -133.405160 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -458.129313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.129313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.204252 (E_RNA) where: Base-Base interactions energy: -332.215 where: short stacking energy: -128.541 Base-Backbone interact. energy: 1.058 local terms energy: -134.046453 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 7.075 (S_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: 62 Temperature: 1.300000 Total energy: -468.175417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.175417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.026077 (E_RNA) where: Base-Base interactions energy: -343.980 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.786 local terms energy: -132.259971 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -419.052687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.052687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.125604 (E_RNA) where: Base-Base interactions energy: -307.647 where: short stacking energy: -104.238 Base-Backbone interact. energy: 1.747 local terms energy: -115.413453 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -604.224010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546727 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.002 local terms energy: -173.648448 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -52.243 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -595.108877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359168 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.001 local terms energy: -165.947449 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -596.734649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607714 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.001 local terms energy: -169.348256 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -579.574310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.574310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088738 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.001 local terms energy: -152.719298 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -578.461759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847026 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.047 local terms energy: -155.232799 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.295 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -541.989793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.989793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.533787 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -144.727 Base-Backbone interact. energy: 1.144 local terms energy: -140.935960 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -481.038287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.038287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.826202 (E_RNA) where: Base-Base interactions energy: -345.887 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.289 local terms energy: -136.650038 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -458.382211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.382211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.921462 (E_RNA) where: Base-Base interactions energy: -342.343 where: short stacking energy: -124.260 Base-Backbone interact. energy: 3.734 local terms energy: -123.312320 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -446.106629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.106629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.979199 (E_RNA) where: Base-Base interactions energy: -337.288 where: short stacking energy: -127.758 Base-Backbone interact. energy: -1.721 local terms energy: -116.969539 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -460.356068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.356068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.979444 (E_RNA) where: Base-Base interactions energy: -336.103 where: short stacking energy: -123.797 Base-Backbone interact. energy: -0.949 local terms energy: -127.928047 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -596.596736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698021 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.026 local terms energy: -163.748249 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.241 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: 64 Temperature: 0.950000 Total energy: -592.751753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303803 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.001 local terms energy: -156.444857 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -579.370578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.579814 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.001 local terms energy: -150.185779 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -575.252931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751264 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.002 local terms energy: -155.075159 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.341 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: 64 Temperature: 1.100000 Total energy: -560.476611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982813 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.342 local terms energy: -149.087891 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -45.806 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -572.890157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.890157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.277354 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.002 local terms energy: -148.414940 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -47.020 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: 64 Temperature: 1.200000 Total energy: -487.750736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.750736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.076872 (E_RNA) where: Base-Base interactions energy: -367.959 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.554 local terms energy: -123.563937 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -38.049 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -488.208855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.208855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.740834 (E_RNA) where: Base-Base interactions energy: -357.663 where: short stacking energy: -129.698 Base-Backbone interact. energy: 1.140 local terms energy: -136.218264 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -434.080015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.080015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.410695 (E_RNA) where: Base-Base interactions energy: -328.398 where: short stacking energy: -123.598 Base-Backbone interact. energy: -1.356 local terms energy: -112.656934 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -456.867628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.867628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.344742 (E_RNA) where: Base-Base interactions energy: -333.138 where: short stacking energy: -122.791 Base-Backbone interact. energy: -0.679 local terms energy: -126.528025 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -599.310248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.598039 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.000 local terms energy: -165.188776 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -585.194861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298790 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.017 local terms energy: -162.365618 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -583.584635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.584635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761111 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.000 local terms energy: -154.929839 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -592.624158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.624158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881803 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.009 local terms energy: -159.967596 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -548.802239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.802239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.090622 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.105 local terms energy: -147.515745 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -560.978805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.703890 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.004 local terms energy: -151.741539 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -469.526133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.526133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.374534 (E_RNA) where: Base-Base interactions energy: -342.510 where: short stacking energy: -121.716 Base-Backbone interact. energy: 0.806 local terms energy: -134.669723 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -484.468248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.468248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.776654 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -128.572 Base-Backbone interact. energy: 2.170 local terms energy: -119.479277 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -33.199 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -438.786931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.786931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.868423 (E_RNA) where: Base-Base interactions energy: -315.648 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.583 local terms energy: -129.637812 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -461.325661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.325661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.548842 (E_RNA) where: Base-Base interactions energy: -340.638 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.603 local terms energy: -123.308000 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 3.223 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -604.911677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.911677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.103122 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.002 local terms energy: -167.842601 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -583.065273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.627822 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.373 local terms energy: -157.201216 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -584.426716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.426716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588010 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.001 local terms energy: -150.579641 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -575.124026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.264831 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.001 local terms energy: -154.496070 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.100 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: 66 Temperature: 1.100000 Total energy: -578.393805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.393805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.784353 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.004 local terms energy: -159.018176 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.637 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: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -543.013433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.350319 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.045 local terms energy: -140.571252 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -444.484065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.484065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.199122 (E_RNA) where: Base-Base interactions energy: -329.439 where: short stacking energy: -124.004 Base-Backbone interact. energy: -0.624 local terms energy: -124.136291 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -503.555855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.190033 (E_RNA) where: Base-Base interactions energy: -365.297 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.475 local terms energy: -139.417411 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -435.744895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.744895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.290154 (E_RNA) where: Base-Base interactions energy: -325.367 where: short stacking energy: -127.272 Base-Backbone interact. energy: -0.849 local terms energy: -115.074470 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 5.545 (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: 66 Temperature: 1.350000 Total energy: -405.917662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.917662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.501156 (E_RNA) where: Base-Base interactions energy: -297.609 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.465 local terms energy: -122.426804 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 14.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -604.521721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.521721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.660790 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.006 local terms energy: -172.761759 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -593.379224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729617 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.003 local terms energy: -158.916051 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -580.528613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744830 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.001 local terms energy: -154.913388 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -578.582928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.582928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797845 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.003 local terms energy: -158.744524 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -570.052413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301542 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.001 local terms energy: -148.303346 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.249 (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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -550.115602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.115602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.371403 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.008 local terms energy: -139.477392 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -466.887001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.887001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.330099 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -135.845 Base-Backbone interact. energy: -0.865 local terms energy: -114.648514 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -476.903143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.903143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.653351 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -126.688 Base-Backbone interact. energy: -0.402 local terms energy: -128.168679 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -454.786981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.786981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.762751 (E_RNA) where: Base-Base interactions energy: -348.851 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.862 local terms energy: -108.050560 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -417.805198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.858747 (E_RNA) where: Base-Base interactions energy: -311.662 where: short stacking energy: -114.050 Base-Backbone interact. energy: 1.518 local terms energy: -115.100609 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -597.716038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022123 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.008 local terms energy: -163.728419 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -589.981740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137372 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.002 local terms energy: -161.311264 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.802 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -577.367503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760199 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.008 local terms energy: -159.513995 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -582.071357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.231002 (E_RNA) where: Base-Base interactions energy: -424.821 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.045 local terms energy: -157.365199 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.080 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -557.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.806227 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.173 local terms energy: -150.670643 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -567.781753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136084 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.001 local terms energy: -149.935097 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.809 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: 68 Temperature: 1.200000 Total energy: -510.602723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.305214 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -140.374 Base-Backbone interact. energy: 0.195 local terms energy: -127.801796 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -39.659 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -450.920371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.920371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.999118 (E_RNA) where: Base-Base interactions energy: -349.221 where: short stacking energy: -123.108 Base-Backbone interact. energy: -0.796 local terms energy: -103.981668 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -34.870 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: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -474.416819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.416819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301526 (E_RNA) where: Base-Base interactions energy: -352.435 where: short stacking energy: -128.480 Base-Backbone interact. energy: 3.065 local terms energy: -126.930808 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -416.381368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.381368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.040146 (E_RNA) where: Base-Base interactions energy: -315.338 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.399 local terms energy: -108.303012 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -593.777215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011697 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.001 local terms energy: -159.722607 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -591.904252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.904252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.106975 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.004 local terms energy: -161.535760 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -582.441171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632235 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.017 local terms energy: -159.461983 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -584.464887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.464887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669787 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.001 local terms energy: -154.355077 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -579.884401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989710 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.002 local terms energy: -153.962597 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -583.803633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.244931 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.003 local terms energy: -159.155266 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -513.371453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.018216 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -144.406 Base-Backbone interact. energy: 2.825 local terms energy: -130.220499 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -39.033 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -498.235613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.235613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.176547 (E_RNA) where: Base-Base interactions energy: -363.851 where: short stacking energy: -127.584 Base-Backbone interact. energy: -0.632 local terms energy: -134.693478 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -443.267089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.267089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.845932 (E_RNA) where: Base-Base interactions energy: -320.331 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.639 local terms energy: -126.875775 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -33.805 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -395.623371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.623371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.465521 (E_RNA) where: Base-Base interactions energy: -296.518 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.415 local terms energy: -108.532851 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -598.136134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226198 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.000 local terms energy: -167.866058 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -594.563630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.563630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656870 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.001 local terms energy: -159.713373 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.638 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -583.600007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.600007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.996114 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.677268 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -579.804419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.804419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111697 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.001 local terms energy: -153.478031 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -575.725169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885423 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.002 local terms energy: -161.157012 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -49.006 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -577.212989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.212989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389600 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.280 local terms energy: -162.393613 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -517.599644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.599644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975600 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -143.698 Base-Backbone interact. energy: 2.067 local terms energy: -136.820495 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -495.291129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.291129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.174077 (E_RNA) where: Base-Base interactions energy: -375.503 where: short stacking energy: -138.013 Base-Backbone interact. energy: 2.894 local terms energy: -123.564897 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -37.350 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -398.069689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.069689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.581662 (E_RNA) where: Base-Base interactions energy: -295.300 where: short stacking energy: -112.632 Base-Backbone interact. energy: -0.672 local terms energy: -121.609070 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 19.512 (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: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -403.941218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.941218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.325444 (E_RNA) where: Base-Base interactions energy: -300.835 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.816 local terms energy: -108.673945 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -602.249758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.775072 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.000 local terms energy: -162.011981 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -585.773376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028765 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.002 local terms energy: -145.105381 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -589.924922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117007 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.006 local terms energy: -161.487241 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.686 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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -576.531871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579485 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.042 local terms energy: -155.434661 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -568.614920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.880016 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.124 local terms energy: -150.469803 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -48.391 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: 71 Temperature: 1.150000 Total energy: -530.565215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.565215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.522828 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.495 local terms energy: -146.711965 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -563.308137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910736 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.001 local terms energy: -152.559026 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -503.682759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.682759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302776 (E_RNA) where: Base-Base interactions energy: -379.682 where: short stacking energy: -136.067 Base-Backbone interact. energy: 1.209 local terms energy: -125.829633 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -414.705741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.705741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.225960 (E_RNA) where: Base-Base interactions energy: -303.072 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.508 local terms energy: -120.645455 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 9.520 (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: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -421.925407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.925407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.654101 (E_RNA) where: Base-Base interactions energy: -312.545 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.904 local terms energy: -119.205240 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 10.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -594.806770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.806770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952499 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.126 local terms energy: -161.130349 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -51.798 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: 72 Temperature: 0.950000 Total energy: -595.803663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272534 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.004 local terms energy: -165.214854 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -585.788774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.788774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059881 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.000 local terms energy: -152.636809 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.728 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: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -574.327485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.327485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.569624 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.211 local terms energy: -149.694776 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -47.250 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -576.738311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.738311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.070500 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.129 local terms energy: -155.997360 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.626 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: 72 Temperature: 1.150000 Total energy: -533.621099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.916231 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -147.431 Base-Backbone interact. energy: 1.781 local terms energy: -144.348270 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -576.629038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.629038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.786263 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -161.008 Base-Backbone interact. energy: 3.600 local terms energy: -153.944008 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -51.747 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -509.845629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.845629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.439749 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.398 local terms energy: -131.304575 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -440.387844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.387844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.236548 (E_RNA) where: Base-Base interactions energy: -331.401 where: short stacking energy: -121.781 Base-Backbone interact. energy: -1.036 local terms energy: -115.799518 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -483.126503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.126503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.427959 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.127 local terms energy: -121.403210 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -595.416091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.416091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568998 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.003 local terms energy: -160.951387 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -601.734936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.734936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.155816 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.504 local terms energy: -164.463624 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -591.026627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290936 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.001 local terms energy: -166.534469 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.075 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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -577.356350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586681 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.002 local terms energy: -147.197075 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -564.485569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232297 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.001 local terms energy: -149.763589 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -526.614228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.614228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.824607 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -139.257 Base-Backbone interact. energy: 0.471 local terms energy: -144.976345 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -559.444477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.894596 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.003 local terms energy: -142.478201 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -458.404548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.404548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571278 (E_RNA) where: Base-Base interactions energy: -331.543 where: short stacking energy: -126.551 Base-Backbone interact. energy: -0.179 local terms energy: -130.849565 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -490.088764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.088764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.541801 (E_RNA) where: Base-Base interactions energy: -365.603 where: short stacking energy: -135.683 Base-Backbone interact. energy: -1.284 local terms energy: -124.655156 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -512.870484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.870484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.541010 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.033 local terms energy: -128.170331 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -606.635183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820762 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.156 local terms energy: -160.991335 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -52.325 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -586.961878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.526400 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.003 local terms energy: -160.803656 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -49.200 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: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.582399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011767 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.001 local terms energy: -164.978708 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -576.810821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.810821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964242 (E_RNA) where: Base-Base interactions energy: -433.468 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.051 local terms energy: -143.445716 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -567.894655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.894655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.564977 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.042 local terms energy: -154.099611 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -530.387977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.387977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.685814 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -139.863 Base-Backbone interact. energy: 0.451 local terms energy: -142.927005 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -40.982 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -567.241948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513889 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.006 local terms energy: -154.329329 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -493.217234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.217234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.613345 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -137.278 Base-Backbone interact. energy: -2.015 local terms energy: -125.614503 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 3.396 (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: 74 Temperature: 1.300000 Total energy: -530.698974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.698974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526492 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -148.189 Base-Backbone interact. energy: -0.136 local terms energy: -135.713964 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -459.234935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.057960 (E_RNA) where: Base-Base interactions energy: -333.121 where: short stacking energy: -120.628 Base-Backbone interact. energy: 1.018 local terms energy: -127.954909 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -604.667778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791420 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.000 local terms energy: -163.032809 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -49.337 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: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -594.493415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730404 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.001 local terms energy: -167.272915 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -585.567621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.567621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772662 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.046 local terms energy: -153.635744 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.472 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -568.067079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.067079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459094 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.027 local terms energy: -151.017236 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -571.969658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.969658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322112 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.217 local terms energy: -152.782401 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -569.074818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.074818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.356622 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.000 local terms energy: -152.649092 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -493.836257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807764 (E_RNA) where: Base-Base interactions energy: -363.093 where: short stacking energy: -135.243 Base-Backbone interact. energy: -1.467 local terms energy: -132.247961 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -465.376869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.376869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.943129 (E_RNA) where: Base-Base interactions energy: -339.829 where: short stacking energy: -125.460 Base-Backbone interact. energy: -0.406 local terms energy: -127.708129 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 2.566 (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: 75 Temperature: 1.300000 Total energy: -533.019872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.019872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.668798 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -146.550 Base-Backbone interact. energy: 0.420 local terms energy: -139.977946 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -44.454 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -468.430050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.430050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.865200 (E_RNA) where: Base-Base interactions energy: -352.091 where: short stacking energy: -126.351 Base-Backbone interact. energy: 2.299 local terms energy: -121.072854 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -593.947686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061750 (E_RNA) where: Base-Base interactions energy: -436.442 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.001 local terms energy: -157.618756 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -48.685 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -600.931267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.242089 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.000 local terms energy: -169.837716 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -589.835502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.932423 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.001 local terms energy: -154.698445 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -589.304057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483294 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.003 local terms energy: -157.380297 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -573.796419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.946580 (E_RNA) where: Base-Base interactions energy: -425.268 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.001 local terms energy: -149.268449 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -552.775105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004515 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.016 local terms energy: -135.488177 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -498.993707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.993707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.168807 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -143.674 Base-Backbone interact. energy: 7.627 local terms energy: -129.685316 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -468.378491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.378491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.363952 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -133.011 Base-Backbone interact. energy: 2.911 local terms energy: -121.074086 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -481.464684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.464684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.410189 (E_RNA) where: Base-Base interactions energy: -355.420 where: short stacking energy: -132.976 Base-Backbone interact. energy: -1.077 local terms energy: -126.913493 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -527.763071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.763071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.069413 (E_RNA) where: Base-Base interactions energy: -394.558 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.001 local terms energy: -133.509955 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -600.898854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998296 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.006 local terms energy: -173.520586 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -602.945954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.091363 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.002 local terms energy: -163.467718 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.827 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: 77 Temperature: 1.000000 Total energy: -592.307813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444432 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.002 local terms energy: -165.689743 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.742 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -564.906067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193084 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.019 local terms energy: -148.864927 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -586.011457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.011457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216528 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.003 local terms energy: -159.308540 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -508.994538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.994538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.421503 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -135.087 Base-Backbone interact. energy: -1.538 local terms energy: -121.670005 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -548.035902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.035902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.269807 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -153.519 Base-Backbone interact. energy: -1.242 local terms energy: -142.429266 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -493.919940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.919940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782583 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -130.968 Base-Backbone interact. energy: 1.482 local terms energy: -133.839972 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -457.998658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.998658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.389414 (E_RNA) where: Base-Base interactions energy: -331.378 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.519 local terms energy: -130.492728 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -532.614418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.614418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.083054 (E_RNA) where: Base-Base interactions energy: -394.202 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.579 local terms energy: -138.302098 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -45.196 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: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -615.327487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.327487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.369930 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.000 local terms energy: -174.732507 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -51.701 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -590.791366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121045 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.003 local terms energy: -158.278593 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.819 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -577.671508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799893 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.016 local terms energy: -149.671511 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.391 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: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -580.591231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724294 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.007 local terms energy: -146.453353 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -586.329900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.329900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.386048 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -167.765 Base-Backbone interact. energy: 0.043 local terms energy: -152.596901 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -507.906436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.906436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.964159 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -140.071 Base-Backbone interact. energy: 2.933 local terms energy: -137.175854 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -558.357978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766787 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.021 local terms energy: -146.164163 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -493.862710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.862710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.869449 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -129.486 Base-Backbone interact. energy: 0.402 local terms energy: -120.985279 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -36.536 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -542.866672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.866672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.482846 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.002 local terms energy: -138.139256 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -47.201 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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -436.915277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.915277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.460886 (E_RNA) where: Base-Base interactions energy: -334.220 where: short stacking energy: -123.753 Base-Backbone interact. energy: -1.579 local terms energy: -108.661513 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -593.781080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.816017 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.003 local terms energy: -157.995638 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -596.354050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510315 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.001 local terms energy: -157.766941 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.909 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: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -582.669059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706773 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -163.582 Base-Backbone interact. energy: 0.254 local terms energy: -155.521394 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -576.820836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.820836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146812 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.034 local terms energy: -150.672151 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -577.620916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.620916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129014 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.001 local terms energy: -145.888882 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -558.408309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.408309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697392 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.242 local terms energy: -140.353363 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -504.220976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.020369 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -132.414 Base-Backbone interact. energy: 1.658 local terms energy: -138.646390 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -560.828684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.828684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202613 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.001 local terms energy: -148.620531 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -469.591394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.591394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.019555 (E_RNA) where: Base-Base interactions energy: -351.147 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.198 local terms energy: -121.674401 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 3.428 (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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -440.470018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.470018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.494600 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.830 local terms energy: -110.021243 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -604.788258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.788258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102451 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.156 local terms energy: -165.800012 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.815 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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -592.674598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019207 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.009 local terms energy: -167.916342 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -579.629343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.629343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980210 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -151.963344 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -571.190234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.190234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469752 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.233 local terms energy: -153.684841 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.831 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -579.192189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.441004 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.000 local terms energy: -150.952223 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -564.812946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.812946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130004 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.239 local terms energy: -148.836998 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -45.953 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -549.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722701 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.002 local terms energy: -131.429331 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -507.742689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.742689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.540316 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -139.879 Base-Backbone interact. energy: 2.721 local terms energy: -118.129109 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -2.811 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -449.536621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.536621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.624304 (E_RNA) where: Base-Base interactions energy: -331.425 where: short stacking energy: -121.732 Base-Backbone interact. energy: -1.239 local terms energy: -123.960415 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -465.203483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.203483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.860475 (E_RNA) where: Base-Base interactions energy: -336.045 where: short stacking energy: -118.171 Base-Backbone interact. energy: 0.010 local terms energy: -130.825473 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 1.657 (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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -603.575036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.575036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924508 (E_RNA) where: Base-Base interactions energy: -444.195 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.278 local terms energy: -159.451573 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -598.992744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.992744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148589 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.004 local terms energy: -162.947026 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -577.195887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280660 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.006 local terms energy: -154.983886 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -578.290156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626542 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.002 local terms energy: -159.834589 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -569.498056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702068 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.001 local terms energy: -147.998483 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -565.600943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.600943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.856242 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.042 local terms energy: -149.044061 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.474 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -541.222540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676780 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.076 local terms energy: -136.695242 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -497.778105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.590560 (E_RNA) where: Base-Base interactions energy: -361.419 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.262 local terms energy: -138.909864 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -474.518220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.518220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.844641 (E_RNA) where: Base-Base interactions energy: -351.474 where: short stacking energy: -125.533 Base-Backbone interact. energy: -1.622 local terms energy: -129.749526 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -461.819192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.819192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.110121 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -124.950 Base-Backbone interact. energy: -1.010 local terms energy: -127.813391 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 8.291 (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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -596.165581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.165581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674822 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.004 local terms energy: -159.220913 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -594.569146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.918799 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.005 local terms energy: -168.330795 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -585.559665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769592 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.157 local terms energy: -163.587124 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -576.462734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055382 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -163.282 Base-Backbone interact. energy: 0.737 local terms energy: -158.548889 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -49.135 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -573.680568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.186346 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.001 local terms energy: -152.493054 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.292 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -566.170713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.170713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281845 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.024 local terms energy: -157.302297 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -551.121535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433014 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.100 local terms energy: -149.422385 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -48.586 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -482.520653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.520653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.543119 (E_RNA) where: Base-Base interactions energy: -369.559 where: short stacking energy: -133.641 Base-Backbone interact. energy: -0.866 local terms energy: -113.118213 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -480.794062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.794062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.036971 (E_RNA) where: Base-Base interactions energy: -352.796 where: short stacking energy: -124.306 Base-Backbone interact. energy: -1.249 local terms energy: -127.992244 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -459.852008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.852008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.351070 (E_RNA) where: Base-Base interactions energy: -349.014 where: short stacking energy: -133.201 Base-Backbone interact. energy: -1.043 local terms energy: -114.293954 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -601.676112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.676112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.806399 (E_RNA) where: Base-Base interactions energy: -440.710 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.006 local terms energy: -162.549449 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -589.489940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649275 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.001 local terms energy: -151.939889 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.644 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -599.798785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070352 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.239 local terms energy: -170.617182 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -580.552017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850464 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.017 local terms energy: -155.543798 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -567.425016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.425016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951540 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.047 local terms energy: -158.655930 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -575.194067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.569478 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.130 local terms energy: -150.451148 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.334 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -550.757780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.467696 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.023 local terms energy: -140.605943 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -47.036 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -492.274632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.274632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652944 (E_RNA) where: Base-Base interactions energy: -360.005 where: short stacking energy: -131.624 Base-Backbone interact. energy: 2.962 local terms energy: -136.609343 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -495.114981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.114981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.291589 (E_RNA) where: Base-Base interactions energy: -368.816 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.978 local terms energy: -125.496932 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -456.780332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.780332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.694198 (E_RNA) where: Base-Base interactions energy: -337.122 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.989 local terms energy: -123.583128 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.685032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834937 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.001 local terms energy: -172.911604 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -589.770294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.770294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033599 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.008 local terms energy: -159.355726 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -591.072077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.279385 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.048 local terms energy: -166.421644 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.068 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -580.744005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926594 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.001 local terms energy: -155.866779 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -586.401122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.613656 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.043 local terms energy: -155.795431 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -567.055811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493549 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -164.564 Base-Backbone interact. energy: 0.003 local terms energy: -139.213732 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.762 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -544.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.533655 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.011 local terms energy: -127.579517 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -510.155092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.155092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420620 (E_RNA) where: Base-Base interactions energy: -363.694 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.364 local terms energy: -146.362330 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -485.060087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.060087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.400299 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -138.357 Base-Backbone interact. energy: 5.114 local terms energy: -125.869487 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -436.831662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.831662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.533376 (E_RNA) where: Base-Base interactions energy: -315.435 where: short stacking energy: -114.304 Base-Backbone interact. energy: 0.532 local terms energy: -127.630175 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -595.439298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.439298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859557 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.010 local terms energy: -162.046442 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -590.354406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628079 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.002 local terms energy: -161.253552 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -589.921334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.609199 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.002 local terms energy: -163.002314 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -585.573852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.860543 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.001 local terms energy: -156.852380 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -566.287781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.287781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536911 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.058 local terms energy: -148.241595 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -561.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.922708 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.003 local terms energy: -149.115718 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -554.169352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.169352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.365363 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -153.503 Base-Backbone interact. energy: 0.043 local terms energy: -147.971520 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -47.063 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -500.148268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.148268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.086813 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -137.133 Base-Backbone interact. energy: -0.804 local terms energy: -128.041168 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. 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: -475.222979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.222979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.055749 (E_RNA) where: Base-Base interactions energy: -353.025 where: short stacking energy: -130.585 Base-Backbone interact. energy: -0.663 local terms energy: -123.367639 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 1.833 (S_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: 85 Temperature: 1.350000 Total energy: -446.989605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.989605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.184987 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -126.497 Base-Backbone interact. energy: 0.293 local terms energy: -111.162740 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. 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: -596.274814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554440 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.010 local terms energy: -160.986802 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -596.874140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074828 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.001 local terms energy: -167.505369 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -50.960 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -588.198128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.198128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.429626 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.001 local terms energy: -160.132578 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -592.569603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.681105 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.001 local terms energy: -153.031948 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -48.919 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -567.986320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.986320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640728 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.125 local terms energy: -154.116610 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -567.445230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.639063 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.001 local terms energy: -154.120599 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -543.633290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.917651 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -160.880 Base-Backbone interact. energy: 1.683 local terms energy: -133.350678 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -505.428066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.428066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.062368 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.658 local terms energy: -136.010944 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -459.497853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.497853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.087705 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -121.004 Base-Backbone interact. energy: -0.361 local terms energy: -119.855486 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -489.293302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.293302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.570677 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.526 local terms energy: -115.344481 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 2.277 (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: 87 Temperature: 0.900000 Total energy: -596.417196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.417196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689614 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.003 local terms energy: -165.911506 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -588.484661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.484661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962898 (E_RNA) where: Base-Base interactions energy: -431.805 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.156 local terms energy: -157.002460 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -577.997221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215078 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.004 local terms energy: -154.390390 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.558 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: 87 Temperature: 1.050000 Total energy: -584.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.169501 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -164.730 Base-Backbone interact. energy: 1.988 local terms energy: -162.964931 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -578.232589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.476649 (E_RNA) where: Base-Base interactions energy: -419.341 where: short stacking energy: -158.555 Base-Backbone interact. energy: 0.299 local terms energy: -159.434744 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -578.752557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120806 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.000 local terms energy: -159.653175 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -554.077057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.979829 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.339 local terms energy: -146.928415 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -477.228688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.228688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.348716 (E_RNA) where: Base-Base interactions energy: -356.107 where: short stacking energy: -132.030 Base-Backbone interact. energy: 0.521 local terms energy: -127.762887 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -488.246957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.246957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816062 (E_RNA) where: Base-Base interactions energy: -361.975 where: short stacking energy: -137.078 Base-Backbone interact. energy: 0.048 local terms energy: -126.889376 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -33.894 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -486.795506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.795506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.045938 (E_RNA) where: Base-Base interactions energy: -366.768 where: short stacking energy: -139.256 Base-Backbone interact. energy: -0.714 local terms energy: -124.563863 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -601.147590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.147590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364418 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.001 local terms energy: -168.213117 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.437 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: 88 Temperature: 0.950000 Total energy: -589.093650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.093650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632634 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.002 local terms energy: -157.460891 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -590.004999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.004999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203929 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.001 local terms energy: -157.499063 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -575.130256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718478 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.015 local terms energy: -158.217776 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -578.415767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624845 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.006 local terms energy: -158.592018 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.608 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -573.650392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.039953 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.001 local terms energy: -150.621898 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -555.174475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.174475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.674099 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.005 local terms energy: -139.799932 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -47.365 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -484.223174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.223174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.262595 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.681 local terms energy: -125.345807 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -475.296487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.296487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.224883 (E_RNA) where: Base-Base interactions energy: -347.355 where: short stacking energy: -128.861 Base-Backbone interact. energy: 0.300 local terms energy: -130.169267 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.928 (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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -480.126519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.126519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.008639 (E_RNA) where: Base-Base interactions energy: -360.792 where: short stacking energy: -136.522 Base-Backbone interact. energy: 0.234 local terms energy: -120.450357 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -603.779510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.779510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.874727 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.003 local terms energy: -167.901613 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -596.872877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.993295 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.825944 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -587.311579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.512016 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.030 local terms energy: -160.576879 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -579.667810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.124412 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.001 local terms energy: -156.617370 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -573.907738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074319 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.021 local terms energy: -152.447745 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -570.826871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213195 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.123 local terms energy: -158.753411 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.106 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -568.703854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.703854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.983311 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.045 local terms energy: -144.580030 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -485.956527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.956527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.750723 (E_RNA) where: Base-Base interactions energy: -361.842 where: short stacking energy: -140.841 Base-Backbone interact. energy: -0.169 local terms energy: -125.739661 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -486.800150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.800150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.394281 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -137.868 Base-Backbone interact. energy: 0.912 local terms energy: -121.549023 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -464.521338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.521338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.275449 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.446 local terms energy: -106.329571 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.074300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.074300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207410 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.001 local terms energy: -167.599661 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -52.268 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: 90 Temperature: 0.950000 Total energy: -598.169884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.169884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242710 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.013 local terms energy: -166.330060 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -588.504781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.504781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.619291 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.001 local terms energy: -152.196976 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -580.671174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040512 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -167.770 Base-Backbone interact. energy: 1.414 local terms energy: -157.733413 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -582.418163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.418163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979652 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.003 local terms energy: -164.084859 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -563.471636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.471636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788082 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.240 local terms energy: -140.053758 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -559.736344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.736344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000174 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.001 local terms energy: -141.083417 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -505.521470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.521470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.864347 (E_RNA) where: Base-Base interactions energy: -367.609 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.601 local terms energy: -138.655119 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -511.628134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.628134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764763 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -138.561 Base-Backbone interact. energy: 0.849 local terms energy: -136.283366 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -478.861048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.861048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.181486 (E_RNA) where: Base-Base interactions energy: -355.506 where: short stacking energy: -130.294 Base-Backbone interact. energy: 2.609 local terms energy: -127.285325 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.320 (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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -606.979042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.979042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.405284 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.005 local terms energy: -172.096341 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -47.472 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -595.387889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.387889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574894 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.037 local terms energy: -165.382410 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.648 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: 91 Temperature: 1.000000 Total energy: -581.103136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.363329 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.002 local terms energy: -158.380177 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -592.771489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514126 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.002 local terms energy: -158.803859 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -566.773725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.773725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952402 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.441 local terms energy: -156.510381 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -567.127296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.127296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479444 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.967546 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -542.785370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.785370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.575741 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.486 local terms energy: -140.454191 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -483.977922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.977922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.562388 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -127.655 Base-Backbone interact. energy: 1.885 local terms energy: -127.108135 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -482.571188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.571188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.512409 (E_RNA) where: Base-Base interactions energy: -348.131 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.593 local terms energy: -136.787700 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 2.941 (S_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: 91 Temperature: 1.350000 Total energy: -465.618892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.618892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.079756 (E_RNA) where: Base-Base interactions energy: -339.897 where: short stacking energy: -128.418 Base-Backbone interact. energy: 0.106 local terms energy: -130.288624 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -599.701156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.701156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.836083 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -167.589334 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -52.879 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -590.696916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780931 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.003 local terms energy: -161.434959 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.301 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -598.233284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.233284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400138 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.000 local terms energy: -159.858287 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -576.182047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.472764 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.021 local terms energy: -156.495041 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -574.043250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.043250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170901 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.005 local terms energy: -158.367033 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.942 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -554.440178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.440178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550970 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.245 local terms energy: -140.577691 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -545.921418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.921418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092619 (E_RNA) where: Base-Base interactions energy: -414.044 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.290 local terms energy: -131.758691 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -48.714 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -504.733187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.505845 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -136.917 Base-Backbone interact. energy: 0.468 local terms energy: -134.244704 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -466.235558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.235558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.219133 (E_RNA) where: Base-Base interactions energy: -341.603 where: short stacking energy: -128.551 Base-Backbone interact. energy: -0.480 local terms energy: -127.136300 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -467.459723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.169190 (E_RNA) where: Base-Base interactions energy: -347.119 where: short stacking energy: -122.754 Base-Backbone interact. energy: 3.084 local terms energy: -124.134907 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -32.319 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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -601.003888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.003888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337408 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.002 local terms energy: -169.116975 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -601.985388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.186368 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.000 local terms energy: -162.573126 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.057 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -590.983126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325781 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.003 local terms energy: -160.141427 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -576.838583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119244 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.281 local terms energy: -160.795828 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.099 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -559.870054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.870054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.154526 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.029 local terms energy: -143.854527 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -559.797842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434208 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.123 local terms energy: -153.060679 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -48.480 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -567.499023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.499023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.841251 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.005 local terms energy: -145.789286 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -500.756871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.756871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.239701 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -132.396 Base-Backbone interact. energy: 0.530 local terms energy: -137.433223 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -485.957202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.957202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.342516 (E_RNA) where: Base-Base interactions energy: -353.587 where: short stacking energy: -136.242 Base-Backbone interact. energy: -0.193 local terms energy: -136.561758 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -488.797951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.797951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.431658 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -133.659 Base-Backbone interact. energy: 0.869 local terms energy: -125.552955 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -604.323337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.323337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.618045 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.002 local terms energy: -166.673410 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -593.001723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.220814 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.000 local terms energy: -159.492283 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -578.102437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630530 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.082 local terms energy: -155.493408 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -581.074476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.206816 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.001 local terms energy: -155.923513 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -555.989200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.989200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.219792 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.002 local terms energy: -141.180648 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.280 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -562.751072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.223123 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.023 local terms energy: -154.458831 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -50.559 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -561.514791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.514791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105201 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.005 local terms energy: -149.646989 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -496.991718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.799437 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -144.129 Base-Backbone interact. energy: 1.157 local terms energy: -117.190017 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -476.307686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.307686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.889604 (E_RNA) where: Base-Base interactions energy: -345.650 where: short stacking energy: -116.104 Base-Backbone interact. energy: -1.732 local terms energy: -129.507416 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -39.505 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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -479.093725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.093725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.015326 (E_RNA) where: Base-Base interactions energy: -359.108 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.973 local terms energy: -122.934361 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -596.078512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.078512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439485 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.122 local terms energy: -159.331048 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -46.416 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -589.613381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794514 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.316 local terms energy: -158.735048 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -581.352496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468000 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.001 local terms energy: -161.002889 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -578.480936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.480936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671896 (E_RNA) where: Base-Base interactions energy: -437.202 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.239 local terms energy: -141.231190 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -578.378277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760247 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.001 local terms energy: -158.908669 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -565.799046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515707 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.006 local terms energy: -148.814229 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -565.388430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.388430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.798905 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.003 local terms energy: -151.620945 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -493.157421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.114206 (E_RNA) where: Base-Base interactions energy: -366.043 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.752 local terms energy: -128.318994 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -509.859799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.859799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389263 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -146.306 Base-Backbone interact. energy: -0.141 local terms energy: -133.148141 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -482.213289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.213289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.110448 (E_RNA) where: Base-Base interactions energy: -363.810 where: short stacking energy: -132.209 Base-Backbone interact. energy: 2.293 local terms energy: -122.593316 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -606.124941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244698 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.001 local terms energy: -170.358133 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -595.296326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.296326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361325 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.002 local terms energy: -172.252154 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -47.327 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -577.665354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351616 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.130 local terms energy: -157.619301 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.485 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: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -577.730772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022812 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.003 local terms energy: -148.715539 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -572.410654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.410654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.719131 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.007 local terms energy: -150.235058 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -559.615290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.615290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.307930 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.008 local terms energy: -138.406652 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -563.298705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.536376 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.004 local terms energy: -149.019416 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -498.553132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.553132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.674024 (E_RNA) where: Base-Base interactions energy: -362.859 where: short stacking energy: -134.727 Base-Backbone interact. energy: -1.191 local terms energy: -135.624171 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -37.480 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -488.956111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.956111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140798 (E_RNA) where: Base-Base interactions energy: -367.909 where: short stacking energy: -132.342 Base-Backbone interact. energy: 1.544 local terms energy: -124.775924 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -481.407818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.407818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.240910 (E_RNA) where: Base-Base interactions energy: -364.591 where: short stacking energy: -134.664 Base-Backbone interact. energy: 1.267 local terms energy: -119.211647 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -606.005355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.005355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.253716 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.000 local terms energy: -169.773172 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -51.055 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: 97 Temperature: 0.950000 Total energy: -595.384576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873837 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.001 local terms energy: -167.114262 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -589.412533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.412533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583804 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.001 local terms energy: -160.544100 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.650 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -584.831907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.831907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000274 (E_RNA) where: Base-Base interactions energy: -428.606 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.576 local terms energy: -155.818876 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -571.175812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290152 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.011 local terms energy: -147.775737 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -561.258381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.258381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636464 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.157 local terms energy: -153.720157 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -558.830790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327586 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.241 local terms energy: -143.847907 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -505.008186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.008186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464738 (E_RNA) where: Base-Base interactions energy: -366.269 where: short stacking energy: -130.216 Base-Backbone interact. energy: -1.148 local terms energy: -139.048441 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -42.277 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -484.392834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.392834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116876 (E_RNA) where: Base-Base interactions energy: -373.481 where: short stacking energy: -137.973 Base-Backbone interact. energy: 0.222 local terms energy: -111.857797 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -38.631 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: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -491.670846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.670846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.167230 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -127.374 Base-Backbone interact. energy: -0.600 local terms energy: -137.005926 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -607.861967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.861967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959601 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.002 local terms energy: -171.158881 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -52.064 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -588.671779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.671779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894398 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.002 local terms energy: -165.993950 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -592.887520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.887520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248396 (E_RNA) where: Base-Base interactions energy: -443.092 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.056 local terms energy: -150.099859 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -584.147119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428730 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.000 local terms energy: -165.934240 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -568.004127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.192277 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.122 local terms energy: -151.795185 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -564.659231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193145 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.126 local terms energy: -141.467283 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -569.761332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842599 (E_RNA) where: Base-Base interactions energy: -413.621 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.001 local terms energy: -156.220287 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -502.958112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.958112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.956818 (E_RNA) where: Base-Base interactions energy: -375.911 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.929 local terms energy: -127.116817 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -491.284642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.284642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.769666 (E_RNA) where: Base-Base interactions energy: -356.448 where: short stacking energy: -136.408 Base-Backbone interact. energy: -1.144 local terms energy: -135.177696 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 1.485 (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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -459.542094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.542094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.345529 (E_RNA) where: Base-Base interactions energy: -341.967 where: short stacking energy: -125.547 Base-Backbone interact. energy: 1.479 local terms energy: -124.858145 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -601.563767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000170 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.006 local terms energy: -166.665702 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.401 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -600.280907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.280907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627874 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.001 local terms energy: -168.019407 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -51.008 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -585.197668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.197668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408345 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.001 local terms energy: -154.344274 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -578.646421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.646421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757267 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.004 local terms energy: -157.047763 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -566.999975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.255685 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.281 local terms energy: -147.649599 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -562.228815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899287 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.042 local terms energy: -146.276958 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -47.760 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -549.681140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.974407 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.006 local terms energy: -144.988921 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -522.783943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.783943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.460673 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -146.350 Base-Backbone interact. energy: 1.717 local terms energy: -137.790643 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -504.956471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.956471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789464 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.450 local terms energy: -143.563930 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -503.519015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.519015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126388 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -135.230 Base-Backbone interact. energy: 2.908 local terms energy: -131.028872 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -600.294111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.359149 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.186865 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -599.733752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782713 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.002 local terms energy: -165.806539 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.598 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: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -584.156748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.156748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.423890 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.283 local terms energy: -162.614026 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -584.181190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.181190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300820 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -154.318677 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.303 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: 100 Temperature: 1.100000 Total energy: -575.042377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.042377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456122 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.001 local terms energy: -156.671263 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -562.636484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.636484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995177 (E_RNA) where: Base-Base interactions energy: -411.177 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.000 local terms energy: -151.817650 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -557.548256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120744 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.002 local terms energy: -144.323776 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -45.627 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -504.786208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.786208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.050882 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -135.719 Base-Backbone interact. energy: 0.588 local terms energy: -129.485643 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.265 (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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -481.230110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.230110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.599422 (E_RNA) where: Base-Base interactions energy: -361.502 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.297 local terms energy: -125.800099 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 6.369 (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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -504.219721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.868257 (E_RNA) where: Base-Base interactions energy: -373.588 where: short stacking energy: -131.504 Base-Backbone interact. energy: -0.540 local terms energy: -134.799889 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -598.268129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.268129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359248 (E_RNA) where: Base-Base interactions energy: -438.375 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.983701 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.925 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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -611.821086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.821086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899820 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.006 local terms energy: -165.734571 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -595.081455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265102 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.005 local terms energy: -164.358315 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -585.700884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174440 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.001 local terms energy: -155.347442 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -52.476 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -584.124765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296170 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.122 local terms energy: -157.413871 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -572.851294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.851294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.997009 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.007 local terms energy: -153.095362 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -50.141 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -565.878078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.028989 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.577 local terms energy: -145.793589 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.251 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: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -507.643586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.643586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919210 (E_RNA) where: Base-Base interactions energy: -378.695 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.603 local terms energy: -130.621493 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -477.483822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.483822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.493249 (E_RNA) where: Base-Base interactions energy: -350.986 where: short stacking energy: -128.863 Base-Backbone interact. energy: -0.965 local terms energy: -126.541806 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -484.246626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.246626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116283 (E_RNA) where: Base-Base interactions energy: -360.270 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.616 local terms energy: -124.231178 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -42.715 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: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -606.353985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.523000 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.002 local terms energy: -164.957349 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -591.870543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913300 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.000 local terms energy: -154.845274 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -590.570525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.588080 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.001 local terms energy: -167.727076 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.561 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: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -580.072439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513337 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.002 local terms energy: -156.456343 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -584.050139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273748 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.041 local terms energy: -163.524322 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -52.097 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -566.851382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114307 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.021 local terms energy: -155.928767 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -545.520560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.520560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.413504 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.008 local terms energy: -139.755475 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -488.383816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.383816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.036393 (E_RNA) where: Base-Base interactions energy: -363.931 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.691 local terms energy: -125.414698 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -507.891568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.891568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.520126 (E_RNA) where: Base-Base interactions energy: -373.216 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.415 local terms energy: -134.889394 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -447.889931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.889931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.974348 (E_RNA) where: Base-Base interactions energy: -325.727 where: short stacking energy: -125.246 Base-Backbone interact. energy: 1.541 local terms energy: -130.788286 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 7.084 (S_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: 103 Temperature: 0.900000 Total energy: -600.856447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.856447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.936193 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.000 local terms energy: -165.580481 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.564 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: 103 Temperature: 0.950000 Total energy: -598.664193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.664193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950882 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.279 local terms energy: -168.090238 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -586.746624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989494 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.019 local terms energy: -153.590206 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.897 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -582.248587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.248587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641308 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.002 local terms energy: -169.406946 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -576.290648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816094 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.008 local terms energy: -158.121881 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.240 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: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -572.976181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.976181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269978 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.655 local terms energy: -149.188394 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -50.750 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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -555.583149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.583149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856782 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.003 local terms energy: -139.554270 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -48.414 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -526.817353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.817353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.471799 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.645 local terms energy: -134.563006 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -457.414055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.414055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.131919 (E_RNA) where: Base-Base interactions energy: -339.182 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.599 local terms energy: -119.351324 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -451.448051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.448051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.875970 (E_RNA) where: Base-Base interactions energy: -345.941 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.034 local terms energy: -113.900926 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 8.428 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -608.122777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.122777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.301755 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.001 local terms energy: -174.272371 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -598.307202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.307202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432943 (E_RNA) where: Base-Base interactions energy: -425.907 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.002 local terms energy: -172.524048 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -51.144 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -586.327714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447694 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.003 local terms energy: -156.858166 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -578.495636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.672047 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -153.558395 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.176 (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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -575.526280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872523 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.001 local terms energy: -153.186808 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -48.436 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -570.810906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.324239 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.167 local terms energy: -153.689088 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -549.408872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526278 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.003 local terms energy: -141.189635 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -548.883507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199441 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.212 local terms energy: -140.172052 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -481.153763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.837626 (E_RNA) where: Base-Base interactions energy: -361.574 where: short stacking energy: -133.255 Base-Backbone interact. energy: 0.784 local terms energy: -122.047423 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -39.808 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -482.035699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.035699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.027978 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -126.088 Base-Backbone interact. energy: -0.035 local terms energy: -129.662095 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -606.090251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.262032 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.000 local terms energy: -168.923885 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -52.786 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -587.939570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.939570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115793 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -160.376 Base-Backbone interact. energy: 0.917 local terms energy: -160.597752 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -585.308787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.308787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.764710 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.376 local terms energy: -160.649064 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -48.699 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -575.670008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080631 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.006 local terms energy: -157.215292 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -52.094 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -559.164489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.363707 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.224 local terms energy: -152.310639 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -565.390717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.390717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908090 (E_RNA) where: Base-Base interactions energy: -409.250 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.000 local terms energy: -156.657568 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.882 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: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -569.191303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.544935 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.006 local terms energy: -146.750288 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -535.876113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.876113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.167384 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -148.537 Base-Backbone interact. energy: 0.646 local terms energy: -133.197933 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -505.505696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.505696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.019655 (E_RNA) where: Base-Base interactions energy: -375.790 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.093 local terms energy: -130.136907 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -535.412739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.878853 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.418 local terms energy: -136.889267 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -600.521741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.521741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704896 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.197 local terms energy: -166.410054 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -586.281969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.281969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.526392 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.060 local terms energy: -153.125832 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -585.119428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261912 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.009 local terms energy: -159.209539 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -591.177597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.177597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306116 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.022 local terms energy: -164.801110 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -581.177269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.177269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362313 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.004 local terms energy: -149.089948 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -563.161988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450241 (E_RNA) where: Base-Base interactions energy: -420.891 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.002 local terms energy: -142.557076 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -558.622576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558788 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.173 local terms energy: -153.929179 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -522.810823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.810823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.136083 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.222 local terms energy: -131.138406 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -495.801554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.801554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.305746 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -138.482 Base-Backbone interact. energy: 2.218 local terms energy: -130.406010 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 2.504 (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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -529.221530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.221530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.196807 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -149.515 Base-Backbone interact. energy: 0.260 local terms energy: -131.710862 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -42.464 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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -604.977996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.977996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180873 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.000 local terms energy: -169.069672 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -52.027 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: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -589.727535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.150285 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.012 local terms energy: -158.746026 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -591.364847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507538 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.125 local terms energy: -153.848082 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.352 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: 107 Temperature: 1.050000 Total energy: -576.157902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594913 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.001 local terms energy: -152.820983 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.158 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -572.805068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189605 (E_RNA) where: Base-Base interactions energy: -416.159 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.414 local terms energy: -156.617312 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -49.907 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -564.205352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.205352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381752 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.012 local terms energy: -154.052655 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -563.987682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.987682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168682 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.005 local terms energy: -144.240258 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -488.715980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.715980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493829 (E_RNA) where: Base-Base interactions energy: -358.432 where: short stacking energy: -135.426 Base-Backbone interact. energy: 0.520 local terms energy: -133.581936 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -515.742076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.742076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.073834 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.203 local terms energy: -133.492440 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -43.986 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -533.866245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.866245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.420806 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.006 local terms energy: -151.517707 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.662 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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -600.485855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836721 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.010 local terms energy: -164.806058 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -594.250090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.250090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824278 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.012 local terms energy: -165.002642 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -596.943140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122954 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.000 local terms energy: -164.686325 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -52.370 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -572.743901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.743901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412386 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.001 local terms energy: -144.791776 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -569.910729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.397341 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.006 local terms energy: -154.047782 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -563.921286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.277945 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.009 local terms energy: -148.991183 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -563.596209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900933 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.416 local terms energy: -151.512816 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -498.455461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.455461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.213639 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -134.415 Base-Backbone interact. energy: 0.497 local terms energy: -127.458391 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -547.171593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.123966 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.024 local terms energy: -135.899345 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -519.837153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.837153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.337478 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -147.505 Base-Backbone interact. energy: -0.141 local terms energy: -130.334554 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -599.448772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775450 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.042 local terms energy: -163.861906 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -608.236874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.236874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.313633 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.000 local terms energy: -171.856951 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -594.332611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595103 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.000 local terms energy: -166.608442 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -576.259655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.259655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629113 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.007 local terms energy: -164.901731 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -569.698233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.127654 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.002 local terms energy: -155.596154 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -49.961 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -569.779308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.779308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.124787 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.001 local terms energy: -149.209659 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -570.879515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.879515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719487 (E_RNA) where: Base-Base interactions energy: -416.816 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.000 local terms energy: -155.563635 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -549.894801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.110135 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.348 local terms energy: -138.399767 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -504.286061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.286061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.311870 (E_RNA) where: Base-Base interactions energy: -367.733 where: short stacking energy: -146.493 Base-Backbone interact. energy: -1.125 local terms energy: -136.453762 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -43.156 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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -502.509358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.509358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.012357 (E_RNA) where: Base-Base interactions energy: -382.818 where: short stacking energy: -138.392 Base-Backbone interact. energy: -0.070 local terms energy: -120.123905 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -602.574042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.574042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.110903 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.007 local terms energy: -165.010477 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -595.816290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377396 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.001 local terms energy: -164.787930 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -579.280245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422428 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.002 local terms energy: -148.166234 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -48.699 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -579.004423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.004423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201629 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.003 local terms energy: -154.466235 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -581.215932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.215932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.531921 (E_RNA) where: Base-Base interactions energy: -418.930 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.001 local terms energy: -162.601362 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -571.214281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859469 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.000 local terms energy: -160.161822 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.364 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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -544.070797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.070797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.803958 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.007 local terms energy: -142.006817 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -545.379354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.379354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807555 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.001 local terms energy: -145.489837 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -493.410143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.410143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.735856 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.344 local terms energy: -142.162428 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -519.842510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.842510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.153335 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.383 local terms energy: -131.313657 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -601.355832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613164 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.124 local terms energy: -170.080807 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.333301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.449497 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.001 local terms energy: -165.079709 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -576.728634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026417 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.636 local terms energy: -150.286461 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -587.515670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858320 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.001 local terms energy: -165.189558 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -578.482999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667097 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.001 local terms energy: -152.290685 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -567.705538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879289 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.002 local terms energy: -140.395702 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -558.943704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.943704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540724 (E_RNA) where: Base-Base interactions energy: -415.709 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.001 local terms energy: -143.830959 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.539 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -567.114990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509996 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.000 local terms energy: -152.292601 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -489.138736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.138736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.701156 (E_RNA) where: Base-Base interactions energy: -367.173 where: short stacking energy: -136.215 Base-Backbone interact. energy: 0.734 local terms energy: -123.262538 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -528.479322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.479322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.207746 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.240 local terms energy: -128.212235 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -600.378277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.378277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515984 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.001 local terms energy: -165.466271 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -49.186 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: 112 Temperature: 0.950000 Total energy: -594.559209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.559209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625394 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.001 local terms energy: -162.428583 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -590.620946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807913 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.021 local terms energy: -152.809946 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -52.650 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -586.835840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.835840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002037 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.001 local terms energy: -150.011165 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.448 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: 112 Temperature: 1.100000 Total energy: -563.336763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524328 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.001 local terms energy: -150.695621 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.188 (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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -571.967754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.967754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237745 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.000 local terms energy: -156.512574 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -560.224551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.224551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.079251 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.010 local terms energy: -153.477058 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -559.697225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.697225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.904880 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -147.132719 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -528.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.651209 (E_RNA) where: Base-Base interactions energy: -387.551 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.001 local terms energy: -142.099388 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -47.009 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: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -489.439678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.439678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.267396 (E_RNA) where: Base-Base interactions energy: -359.778 where: short stacking energy: -133.124 Base-Backbone interact. energy: 0.266 local terms energy: -130.755464 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -593.887348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.887348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.969217 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -166.009928 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -596.589246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.793482 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.001 local terms energy: -163.209622 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -590.552611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726955 (E_RNA) where: Base-Base interactions energy: -437.532 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.125 local terms energy: -153.069973 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.482 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -583.039660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.039660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343662 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.002 local terms energy: -155.534733 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -567.029905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536376 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.280 local terms energy: -155.399835 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -48.870 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -560.622301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.081083 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.128 local terms energy: -149.464443 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -565.729069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.898480 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.002 local terms energy: -145.202904 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -547.571552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.771530 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.002 local terms energy: -141.330128 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.168 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: 113 Temperature: 1.300000 Total energy: -525.945199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.945199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.386179 (E_RNA) where: Base-Base interactions energy: -394.297 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.001 local terms energy: -132.088404 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -498.256923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.256923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.227531 (E_RNA) where: Base-Base interactions energy: -368.371 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.607 local terms energy: -130.249798 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -596.229304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746719 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.000 local terms energy: -164.002052 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.060 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -594.043119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.003274 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.001 local terms energy: -167.709720 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -584.684403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875878 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.042 local terms energy: -154.533477 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -579.865804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.865804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.134071 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.003 local terms energy: -157.952706 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.465 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: 114 Temperature: 1.100000 Total energy: -577.437325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.853806 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.002 local terms energy: -147.132902 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -574.592179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.981966 (E_RNA) where: Base-Base interactions energy: -424.462 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.001 local terms energy: -150.518833 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -558.633964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.633964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066017 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.001 local terms energy: -143.749785 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -46.323 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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -554.277954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014189 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.187 local terms energy: -149.065473 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -537.544972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.927094 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.001 local terms energy: -145.195859 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -47.473 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -463.680479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.680479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.328349 (E_RNA) where: Base-Base interactions energy: -343.940 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.017 local terms energy: -123.371788 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -597.541719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.837388 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -165.648490 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.821 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -591.778704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009655 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.126 local terms energy: -164.466237 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.460 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -584.829457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.829457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141894 (E_RNA) where: Base-Base interactions energy: -424.508 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.001 local terms energy: -160.632862 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -580.757170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238725 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.003 local terms energy: -164.728695 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -571.349071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.349071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857599 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.003 local terms energy: -155.584273 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -565.391480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.639666 (E_RNA) where: Base-Base interactions energy: -413.263 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.158 local terms energy: -152.218293 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -46.952 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: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -556.207783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.207783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.721172 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.017 local terms energy: -151.303418 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -548.085174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.085174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645522 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.000 local terms energy: -140.222516 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -547.258727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382196 (E_RNA) where: Base-Base interactions energy: -407.751 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.024 local terms energy: -139.606720 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -45.356 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -473.072593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.072593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.106462 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -131.665 Base-Backbone interact. energy: 5.508 local terms energy: -118.481175 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -599.353914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.568100 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.034 local terms energy: -161.311943 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -592.007650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.240218 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.016 local terms energy: -161.331897 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -50.179 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -586.897519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040017 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.003 local terms energy: -164.345400 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -577.700658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061245 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -155.375753 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -576.134615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508865 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.022 local terms energy: -153.796980 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -551.648033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.879205 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.011 local terms energy: -136.510791 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -568.201960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561241 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.016 local terms energy: -153.552584 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -547.116457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.116457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315058 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.001 local terms energy: -142.936429 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -542.076197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.076197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.277316 (E_RNA) where: Base-Base interactions energy: -393.725 where: short stacking energy: -146.670 Base-Backbone interact. energy: 0.223 local terms energy: -148.775199 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -478.212861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.606364 (E_RNA) where: Base-Base interactions energy: -364.055 where: short stacking energy: -134.723 Base-Backbone interact. energy: 3.871 local terms energy: -121.422756 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 3.394 (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: 117 Temperature: 0.900000 Total energy: -600.847003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.128537 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.002 local terms energy: -163.413377 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.017 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: 117 Temperature: 0.950000 Total energy: -593.975353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.975353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.049243 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.001 local terms energy: -159.416846 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.284 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -589.653051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.810764 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.006 local terms energy: -163.213038 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -591.093923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.093923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283034 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.041 local terms energy: -156.529948 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.139 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -575.034436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356364 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.002 local terms energy: -152.623495 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -562.090010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.090010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.481928 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.014 local terms energy: -145.049288 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -47.171 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -564.402268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636258 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.005 local terms energy: -145.760892 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -555.310362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.310362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.632276 (E_RNA) where: Base-Base interactions energy: -415.911 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.001 local terms energy: -139.720718 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -46.275 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: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -532.982851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.982851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.683351 (E_RNA) where: Base-Base interactions energy: -398.011 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.043 local terms energy: -135.629450 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -47.840 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -472.339173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.148735 (E_RNA) where: Base-Base interactions energy: -351.627 where: short stacking energy: -131.814 Base-Backbone interact. energy: 2.055 local terms energy: -123.576619 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.815 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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -596.468618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.468618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587389 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.000 local terms energy: -167.699748 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -597.936128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201340 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.001 local terms energy: -161.344807 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.369795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.369795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630457 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -166.891996 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -582.858247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.858247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.141124 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.002 local terms energy: -163.571670 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.117 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: 118 Temperature: 1.100000 Total energy: -573.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224476 (E_RNA) where: Base-Base interactions energy: -421.733 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.010 local terms energy: -152.481522 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -568.195975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.195975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733929 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.002 local terms energy: -151.501829 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -563.821838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.821838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.257658 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.001 local terms energy: -151.429385 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -547.296871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.296871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.676760 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.002 local terms energy: -132.664932 where: bonds (distance) C4'-P energy: -9.877 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -486.227129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.227129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375139 (E_RNA) where: Base-Base interactions energy: -360.141 where: short stacking energy: -130.431 Base-Backbone interact. energy: -0.878 local terms energy: -126.356143 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -36.339 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: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -520.267407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.267407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.597163 (E_RNA) where: Base-Base interactions energy: -385.723 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.006 local terms energy: -135.868171 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -590.692178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.692178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907410 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -163.181946 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -594.506524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.506524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.881376 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.750636 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -589.973578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.537007 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.002 local terms energy: -157.214158 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -580.618566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.222089 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.159 local terms energy: -150.482246 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -576.170373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.411023 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.002 local terms energy: -159.568841 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.705 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -570.017302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.473096 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -151.593170 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -561.428736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700574 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.043 local terms energy: -138.953616 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -47.575 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: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -558.509713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.509713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820543 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.280 local terms energy: -143.892280 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -478.823468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.823468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.466642 (E_RNA) where: Base-Base interactions energy: -355.852 where: short stacking energy: -132.203 Base-Backbone interact. energy: 1.635 local terms energy: -125.249210 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -545.098849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.098849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.473468 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.289 local terms energy: -134.358098 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -597.289567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533716 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.001 local terms energy: -163.653300 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -596.515492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732975 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -159.550479 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -50.878 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -588.382313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.423829 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.281 local terms energy: -152.048055 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -582.597033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903600 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.013 local terms energy: -159.876868 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -567.021682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362331 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.003 local terms energy: -148.242861 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.693 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: 120 Temperature: 1.150000 Total energy: -560.652940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910980 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.002 local terms energy: -147.024966 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -553.429145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.429145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.795283 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.007 local terms energy: -135.660153 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -47.531 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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -538.450500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.980226 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.029 local terms energy: -137.826434 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -544.668849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.668849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.998182 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.003 local terms energy: -129.975648 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -477.815198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.815198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897001 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -135.659 Base-Backbone interact. energy: 0.448 local terms energy: -114.034453 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 5.082 (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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -597.539430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672145 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.001 local terms energy: -160.911978 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -50.321 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -591.667011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857394 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.001 local terms energy: -162.711807 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.044 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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -597.193878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.193878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534220 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.001 local terms energy: -168.844224 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -575.805714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237419 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.016 local terms energy: -157.047292 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -46.549 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -569.105079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590849 (E_RNA) where: Base-Base interactions energy: -403.358 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.343 local terms energy: -165.889118 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.303 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: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -566.220181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595753 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.003 local terms energy: -145.839123 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -548.967579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.390124 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.003 local terms energy: -144.246608 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -47.584 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: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -538.429427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.429427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396575 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -151.907 Base-Backbone interact. energy: 0.077 local terms energy: -144.793920 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -46.932 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: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -536.310924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.310924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.416908 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.004 local terms energy: -130.828997 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -489.878215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.878215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.425447 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -138.194 Base-Backbone interact. energy: -1.017 local terms energy: -119.966053 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.830 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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -601.873773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336367 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.002 local terms energy: -164.996330 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.733 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -587.081048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.566955 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.000 local terms energy: -162.644420 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -52.982 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: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -604.197786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.197786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665292 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -175.026 Base-Backbone interact. energy: -0.001 local terms energy: -171.820725 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -577.655775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.655775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807881 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.007 local terms energy: -148.685175 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -573.422787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.614313 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.000 local terms energy: -159.915658 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -562.226685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.521474 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.062 local terms energy: -142.925335 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -546.449520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.449520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028391 (E_RNA) where: Base-Base interactions energy: -412.055 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.008 local terms energy: -134.965473 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.421 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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -551.669127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989632 (E_RNA) where: Base-Base interactions energy: -400.378 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.007 local terms energy: -152.747928 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -536.450472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.450472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.672583 (E_RNA) where: Base-Base interactions energy: -407.683 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.007 local terms energy: -128.982254 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -489.667520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.667520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.125100 (E_RNA) where: Base-Base interactions energy: -355.157 where: short stacking energy: -126.880 Base-Backbone interact. energy: 1.334 local terms energy: -137.302300 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -600.599005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.599005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.677447 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.123 local terms energy: -165.964970 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -589.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.186849 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.002 local terms energy: -155.254268 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.271 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -593.072935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446629 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.000 local terms energy: -165.822565 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -586.388055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.771650 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.004 local terms energy: -162.732356 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -52.444 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: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -581.087488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.606093 (E_RNA) where: Base-Base interactions energy: -425.722 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.004 local terms energy: -158.767104 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -566.264854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.603345 (E_RNA) where: Base-Base interactions energy: -412.838 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.005 local terms energy: -153.759699 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.050 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: 123 Temperature: 1.200000 Total energy: -553.111433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547490 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.001 local terms energy: -147.138160 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -562.948480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.948480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505002 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.006 local terms energy: -150.893689 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -546.866085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259967 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.043 local terms energy: -152.574345 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -495.153835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.543841 (E_RNA) where: Base-Base interactions energy: -376.539 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.390 local terms energy: -118.615057 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -39.019 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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.353637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.353637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638273 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.004 local terms energy: -163.694694 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.241 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: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -595.779477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.779477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062687 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.004 local terms energy: -165.894461 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -587.320299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066425 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.297 local terms energy: -162.093306 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.517 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -572.741172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914660 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.001 local terms energy: -152.729397 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -577.821003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.821003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213157 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.006 local terms energy: -160.223990 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.422 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -558.599360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.599360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.821734 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.077 local terms energy: -150.167947 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -558.475529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.832868 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.002 local terms energy: -150.685887 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -554.153950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.153950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.386856 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.001 local terms energy: -152.023966 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -478.139892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.139892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.826124 (E_RNA) where: Base-Base interactions energy: -363.331 where: short stacking energy: -136.293 Base-Backbone interact. energy: -1.307 local terms energy: -114.188503 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -521.040530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.040530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.801104 (E_RNA) where: Base-Base interactions energy: -390.873 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.003 local terms energy: -130.925032 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -47.389 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -597.045673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.045673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.310496 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.001 local terms energy: -158.067577 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -596.389719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.638634 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.003 local terms energy: -160.773155 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -589.895510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282509 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.000 local terms energy: -158.072527 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -52.129 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -581.509907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.509907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.750372 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.001 local terms energy: -161.791166 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -578.401368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471219 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.124 local terms energy: -150.920020 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -569.403904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.670858 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.286 local terms energy: -149.700331 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -51.351 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -558.498796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813203 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.157 local terms energy: -151.465631 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 3.314 (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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -563.439546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.439546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717393 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.001 local terms energy: -146.705578 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.694 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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -483.075114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.075114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.288894 (E_RNA) where: Base-Base interactions energy: -367.239 where: short stacking energy: -131.740 Base-Backbone interact. energy: -1.468 local terms energy: -115.581657 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -532.284607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793586 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.042 local terms energy: -140.491961 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -45.631 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: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -604.271209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.271209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.981318 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.207 local terms energy: -173.140340 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -53.225 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -593.052031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284847 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.000 local terms energy: -159.845843 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -586.674450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.069375 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.002 local terms energy: -158.427369 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -588.771481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425545 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.000 local terms energy: -164.457163 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -576.496753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.595015 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.001 local terms energy: -157.387692 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.003 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: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -581.175127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.175127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.465821 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.003 local terms energy: -162.214842 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -573.550292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797672 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.005 local terms energy: -145.259684 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -557.373037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.519360 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.575 local terms energy: -150.242536 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.369 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -532.738757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673169 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.006 local terms energy: -144.073009 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -489.699848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.699848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.903609 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -121.296 Base-Backbone interact. energy: -1.359 local terms energy: -142.362210 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -37.352 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: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -600.825544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984743 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.042 local terms energy: -174.004973 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.726 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -595.218203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.218203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.502048 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.003 local terms energy: -166.305506 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.952 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: 127 Temperature: 1.000000 Total energy: -596.027235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.152287 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.042 local terms energy: -166.212779 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -587.223449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384848 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.000 local terms energy: -157.920410 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.865 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -571.926458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.926458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116609 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.001 local terms energy: -149.232206 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -572.122791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.122791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527514 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.002 local terms energy: -148.275900 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -563.280625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.757785 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.001 local terms energy: -157.206403 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.868 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -539.695402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.695402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957040 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.003 local terms energy: -144.804541 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -47.169 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -545.886852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.224266 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.042 local terms energy: -137.335266 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.638 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -493.238489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.238489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.818012 (E_RNA) where: Base-Base interactions energy: -372.347 where: short stacking energy: -137.455 Base-Backbone interact. energy: 0.729 local terms energy: -123.199810 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 1.580 (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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -606.960435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.495885 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -176.116 Base-Backbone interact. energy: -0.043 local terms energy: -168.475420 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -594.962702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.962702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.266405 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.001 local terms energy: -163.566362 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.715263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784827 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.005 local terms energy: -159.459987 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -50.676 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -585.630274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.630274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063563 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.003 local terms energy: -160.221815 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -577.494505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.829569 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.001 local terms energy: -160.010683 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -572.921943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.921943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099000 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.060 local terms energy: -154.192531 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -573.772043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871003 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.002 local terms energy: -152.769167 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -556.358603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.114113 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.240 local terms energy: -138.314543 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -561.538575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.538575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744002 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.002 local terms energy: -146.569028 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.541 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -485.231815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.231815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.662794 (E_RNA) where: Base-Base interactions energy: -357.733 where: short stacking energy: -134.139 Base-Backbone interact. energy: -0.539 local terms energy: -131.391016 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -600.458059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.458059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932745 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.000 local terms energy: -165.148386 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -600.218444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866106 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.198 local terms energy: -160.549605 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -49.325 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -584.423262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.423262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024519 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.161 local terms energy: -164.578137 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -582.089160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273440 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.001 local terms energy: -153.757194 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -572.672724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.672724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323023 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.078 local terms energy: -152.836648 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -47.951 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -566.083623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.083623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.454122 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.000 local terms energy: -144.737914 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -566.112123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267072 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.005 local terms energy: -151.161711 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -561.562384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.562384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407259 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.001 local terms energy: -154.913332 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -550.004318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.004318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.347298 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.027 local terms energy: -148.903092 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -49.247 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -494.092236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.092236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.734066 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.778 local terms energy: -120.866192 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -597.329847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684737 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.001 local terms energy: -160.701684 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.778 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -590.763966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842303 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.001 local terms energy: -160.672852 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -583.663850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750676 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.001 local terms energy: -155.026900 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -580.385597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702546 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.045 local terms energy: -171.462077 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.687 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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -572.302112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614828 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.000 local terms energy: -157.205433 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -573.631518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.005467 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.002 local terms energy: -154.173529 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.776 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -582.516516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.516516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720945 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.001 local terms energy: -158.120269 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -550.175245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.175245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.485169 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.122 local terms energy: -143.056695 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -50.632 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: 130 Temperature: 1.300000 Total energy: -541.393864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420891 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.042 local terms energy: -141.960458 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -449.865869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.865869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535621 (E_RNA) where: Base-Base interactions energy: -331.839 where: short stacking energy: -123.620 Base-Backbone interact. energy: 5.998 local terms energy: -124.694290 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -37.688 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: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -608.542239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683295 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.000 local terms energy: -168.939663 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -586.458276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736584 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.000 local terms energy: -158.373070 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -590.719577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.801969 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.000 local terms energy: -165.779131 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -48.834 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: 131 Temperature: 1.050000 Total energy: -587.310401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329250 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.000 local terms energy: -167.116225 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -579.932782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276702 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.004 local terms energy: -146.045689 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.189 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -563.480507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847610 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.123 local terms energy: -153.548120 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -557.396562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.396562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.903194 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.003 local terms energy: -140.744615 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -51.129 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -541.302775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585073 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.123 local terms energy: -142.731560 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -540.678501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.678501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841236 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.002 local terms energy: -128.377391 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -48.395 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -467.607810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.607810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.797045 (E_RNA) where: Base-Base interactions energy: -350.216 where: short stacking energy: -131.427 Base-Backbone interact. energy: 0.196 local terms energy: -118.777038 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -587.822732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.001944 (E_RNA) where: Base-Base interactions energy: -431.720 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.001 local terms energy: -156.840107 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.179 (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: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.245534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649122 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.289 local terms energy: -164.236777 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -592.854985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.854985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115686 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.001 local terms energy: -161.084984 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.143 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -589.242209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517444 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.000 local terms energy: -160.035955 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.109 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: 132 Temperature: 1.100000 Total energy: -575.053447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.053447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181080 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.012 local terms energy: -156.233760 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.713 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: 132 Temperature: 1.150000 Total energy: -572.251857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.251857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575671 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.001 local terms energy: -154.428014 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -571.168941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743794 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.001 local terms energy: -154.160523 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -519.047889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.047889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.574032 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.001 local terms energy: -121.662433 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -548.561766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.989885 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.001 local terms energy: -148.150196 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -487.923929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.923929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.379283 (E_RNA) where: Base-Base interactions energy: -354.587 where: short stacking energy: -132.603 Base-Backbone interact. energy: -1.055 local terms energy: -132.737904 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -39.272 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -600.566218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.566218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784567 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.003 local terms energy: -168.849146 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -594.810800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183374 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.174 local terms energy: -167.165403 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -582.102131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508669 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.000 local terms energy: -164.495479 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -589.670434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.909630 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.001 local terms energy: -159.591554 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -576.042704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420334 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -162.526 Base-Backbone interact. energy: 0.137 local terms energy: -151.555441 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -571.672025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322608 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.000 local terms energy: -155.474666 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -562.757173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867582 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.002 local terms energy: -143.819661 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -556.600042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.600042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.189624 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.020 local terms energy: -158.014213 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -546.746960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.135200 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.001 local terms energy: -146.310435 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -480.127987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.641917 (E_RNA) where: Base-Base interactions energy: -352.201 where: short stacking energy: -130.883 Base-Backbone interact. energy: -1.911 local terms energy: -127.707182 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -602.242391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377360 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.001 local terms energy: -161.640554 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -51.847 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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -598.632110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.632110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067519 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.123 local terms energy: -166.479933 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -588.847900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.847900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.203506 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.414 local terms energy: -158.755345 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -579.023711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399691 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.001 local terms energy: -157.488324 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -570.425135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735181 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.002 local terms energy: -150.375259 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -558.961910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.961910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560434 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.008 local terms energy: -142.178776 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -573.593764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790398 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.005 local terms energy: -155.784584 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.415 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -558.928233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.928233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337700 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.001 local terms energy: -151.730294 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -496.940937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.940937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.391502 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.744 local terms energy: -122.620346 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -535.080519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.184592 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.004 local terms energy: -138.327266 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -602.702767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049470 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.009 local terms energy: -163.983702 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.445253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592794 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.000 local terms energy: -169.235908 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -593.425025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480010 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.000 local terms energy: -156.391459 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -583.509766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.603592 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.001 local terms energy: -157.588999 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -579.276832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741319 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.001 local terms energy: -149.302866 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.971 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -560.782055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.782055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.436375 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.004 local terms energy: -146.992721 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.123 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -560.483643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.483643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840101 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.000 local terms energy: -147.946349 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -562.706475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.706475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229950 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.001 local terms energy: -152.545025 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -490.965096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.965096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.983061 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.636 local terms energy: -122.957041 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -544.637478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.637478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344138 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.290 local terms energy: -134.711546 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -605.654044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.654044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.797667 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.005 local terms energy: -168.140090 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.401 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -597.772951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.772951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.063860 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.000 local terms energy: -164.277448 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.291 (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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -589.952373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.200202 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.013 local terms energy: -163.702470 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -579.596728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.596728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.868214 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.002 local terms energy: -147.078446 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -50.147 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -569.883655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040289 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.002 local terms energy: -143.710070 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -566.968192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.968192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260858 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.001 local terms energy: -144.979706 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.071 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -570.718009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.048805 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.335 local terms energy: -150.954878 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -556.409150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.409150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.688011 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.172 local terms energy: -145.932958 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -555.107057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.107057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609088 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.182 local terms energy: -131.319266 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.724 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -487.382724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.382724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.132913 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -131.478 Base-Backbone interact. energy: 0.910 local terms energy: -131.299623 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -605.366218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542308 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.000 local terms energy: -168.557756 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -601.961544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057759 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.001 local terms energy: -163.037010 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -590.797232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.025471 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.041 local terms energy: -154.485404 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.950704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215374 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.001 local terms energy: -156.723020 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -569.093790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340161 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.004 local terms energy: -146.507694 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -563.675178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.675178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028972 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.239 local terms energy: -147.529794 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.804 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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -566.139948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244192 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.000 local terms energy: -156.837864 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -49.198 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -563.196617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.196617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901490 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.005 local terms energy: -149.340204 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -553.850054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.579231 (E_RNA) where: Base-Base interactions energy: -399.961 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.001 local terms energy: -154.617258 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -482.198700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.198700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.265382 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -135.375 Base-Backbone interact. energy: 0.579 local terms energy: -128.369160 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -606.497834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.497834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.818512 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -163.443 Base-Backbone interact. energy: 0.117 local terms energy: -177.714548 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -599.535630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.859495 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.001 local terms energy: -161.685360 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -582.567196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.567196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.640878 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.000 local terms energy: -149.649884 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -583.928767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973341 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.001 local terms energy: -153.324858 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -573.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795039 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.005 local terms energy: -158.723687 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.663 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: 138 Temperature: 1.150000 Total energy: -570.896285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.896285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125398 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.047 local terms energy: -147.004470 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -557.465530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.465530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833303 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.015 local terms energy: -146.953824 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -559.431839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135676 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.167 local terms energy: -149.378326 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.037 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: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -541.730952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.730952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359269 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.042 local terms energy: -143.673898 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -492.049281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.049281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.450039 (E_RNA) where: Base-Base interactions energy: -363.579 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.311 local terms energy: -129.560551 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -597.763520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.874992 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.429705 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -593.148110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.148110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.739258 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.002 local terms energy: -155.799429 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.227 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: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -588.020933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.020933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.520140 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.004 local terms energy: -155.045802 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -51.383 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -583.404932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.404932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098226 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.001 local terms energy: -155.741063 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.595 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -574.250271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.250271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434729 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.000 local terms energy: -152.190366 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -52.373 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: 139 Temperature: 1.150000 Total energy: -579.249536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.249536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395116 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.001 local terms energy: -154.397054 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.989 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: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -567.634421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.634421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.203218 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.003 local terms energy: -148.686683 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -564.905531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370701 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.000 local terms energy: -152.260960 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -528.753198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.753198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.347027 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -146.660 Base-Backbone interact. energy: 0.735 local terms energy: -145.388697 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -474.256364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.256364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.828279 (E_RNA) where: Base-Base interactions energy: -363.685 where: short stacking energy: -124.588 Base-Backbone interact. energy: 4.894 local terms energy: -116.038046 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -5.573 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -604.614505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996735 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -174.144521 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -592.167754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.268809 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.002 local terms energy: -159.417297 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.867 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: 140 Temperature: 1.000000 Total energy: -587.059324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347900 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.157 local terms energy: -161.256509 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.164 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -582.965602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244205 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.007 local terms energy: -161.576097 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -579.055365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.302521 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.001 local terms energy: -160.241893 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -568.585830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796950 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.007 local terms energy: -149.737267 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -564.928335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219335 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.912 local terms energy: -154.552625 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -555.190220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.566186 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.006 local terms energy: -144.563966 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.266 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -531.587987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.587987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783886 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.010 local terms energy: -141.687452 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -46.848 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: 140 Temperature: 1.350000 Total energy: -480.684396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.684396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.511797 (E_RNA) where: Base-Base interactions energy: -352.044 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.464 local terms energy: -129.003792 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -35.498 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.832955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.832955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.879459 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.001 local terms energy: -171.085349 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -594.266995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496206 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.290 local terms energy: -163.788414 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.002 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: 141 Temperature: 1.000000 Total energy: -589.835608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967292 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.001 local terms energy: -156.809655 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -594.668390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483663 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.001 local terms energy: -165.979158 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.780 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -569.408857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979786 (E_RNA) where: Base-Base interactions energy: -414.094 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.041 local terms energy: -155.844177 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -51.078 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -576.598885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830582 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -159.007 Base-Backbone interact. energy: 0.330 local terms energy: -158.377052 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -564.749363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182621 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.004 local terms energy: -163.073734 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -544.063356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.063356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.493458 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.002 local terms energy: -146.262450 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -528.159093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.159093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.507667 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.035 local terms energy: -124.625461 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -497.462970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.462970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.437993 (E_RNA) where: Base-Base interactions energy: -364.141 where: short stacking energy: -140.056 Base-Backbone interact. energy: 0.457 local terms energy: -134.754261 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -38.513 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -605.031977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.031977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351039 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -174.894 Base-Backbone interact. energy: -0.001 local terms energy: -164.868546 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -602.600176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692722 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.249 local terms energy: -168.660547 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -591.046920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084864 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.001 local terms energy: -161.025028 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -579.912958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.912958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.106500 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.001 local terms energy: -154.157122 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -572.005433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.005433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102108 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.001 local terms energy: -151.735812 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -571.403549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.403549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498340 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.022 local terms energy: -149.283282 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -559.414798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550300 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.001 local terms energy: -155.764621 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -541.322357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.322357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.773399 (E_RNA) where: Base-Base interactions energy: -410.200 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.003 local terms energy: -131.571098 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -531.905849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.905849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.690134 (E_RNA) where: Base-Base interactions energy: -392.366 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.001 local terms energy: -140.323225 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -44.637 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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -490.865745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.865745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.493511 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -133.648 Base-Backbone interact. energy: 2.354 local terms energy: -139.946943 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. 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: -597.250164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.611936 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.002 local terms energy: -172.467461 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -598.359944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534559 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.001 local terms energy: -160.357658 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -589.749956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.749956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005726 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.013 local terms energy: -155.753208 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -592.744455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060678 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -172.504 Base-Backbone interact. energy: -0.002 local terms energy: -159.719258 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -576.000262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296572 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.003 local terms energy: -155.324007 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -557.669222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.669222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910565 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.002 local terms energy: -147.799618 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -557.560117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083426 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.001 local terms energy: -153.881756 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -540.228822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.228822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.514630 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.017 local terms energy: -137.705274 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -533.557181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.557181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624026 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.039 local terms energy: -133.464906 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -475.794281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.794281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.334956 (E_RNA) where: Base-Base interactions energy: -363.804 where: short stacking energy: -136.020 Base-Backbone interact. energy: 1.922 local terms energy: -114.452336 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -600.832675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966004 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.002 local terms energy: -165.932376 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.725 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: 144 Temperature: 0.950000 Total energy: -592.740102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.167628 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.002 local terms energy: -163.893789 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -592.429060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750580 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.009 local terms energy: -164.879913 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -576.162306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248500 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.123 local terms energy: -154.035408 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -578.429467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.429467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.994662 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.043 local terms energy: -158.384389 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.430 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -572.889131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.889131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229074 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.003 local terms energy: -148.286968 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -558.021605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.021605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075321 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.024 local terms energy: -134.519780 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -46.871 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -560.857662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.857662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447986 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.241 local terms energy: -146.142887 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -51.400 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: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -531.691837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.169316 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.016 local terms energy: -132.541544 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -484.354443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.354443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.785772 (E_RNA) where: Base-Base interactions energy: -368.319 where: short stacking energy: -131.428 Base-Backbone interact. energy: 5.931 local terms energy: -122.397593 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -35.413 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -606.656481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.656481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.688679 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.044 local terms energy: -164.355395 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -52.159 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: 145 Temperature: 0.950000 Total energy: -596.219800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.219800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437299 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.001 local terms energy: -166.118347 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -592.449136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675485 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.001 local terms energy: -158.497612 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.699 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -595.108060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380382 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.001 local terms energy: -161.691618 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -576.277724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.277724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.394231 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.001 local terms energy: -150.735813 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.117 (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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -577.336417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.336417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.382794 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.002 local terms energy: -148.862354 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.051 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -546.079419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.079419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.449689 (E_RNA) where: Base-Base interactions energy: -405.909 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.020 local terms energy: -141.573686 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -566.931538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.931538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.566980 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.246 local terms energy: -150.633521 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -538.998478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.998478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.512396 (E_RNA) where: Base-Base interactions energy: -398.797 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.002 local terms energy: -140.713214 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -460.003824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.003824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.264224 (E_RNA) where: Base-Base interactions energy: -341.168 where: short stacking energy: -125.755 Base-Backbone interact. energy: 4.028 local terms energy: -124.124536 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -603.672082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.672082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852018 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.000 local terms energy: -162.858485 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -50.412 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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -597.838070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.838070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144164 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.001 local terms energy: -163.546787 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -589.364440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.724135 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.000 local terms energy: -160.529016 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -587.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754658 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.002 local terms energy: -165.045453 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -47.553 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -576.076476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513639 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.001 local terms energy: -156.596558 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -585.579858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057630 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.292 local terms energy: -164.931781 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -562.241255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.241255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.055146 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.020 local terms energy: -140.078899 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -550.728426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.794360 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -154.298 Base-Backbone interact. energy: 1.755 local terms energy: -143.842024 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -557.564208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.882460 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.004 local terms energy: -151.322688 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -420.107693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.107693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.043306 (E_RNA) where: Base-Base interactions energy: -315.647 where: short stacking energy: -124.203 Base-Backbone interact. energy: 3.429 local terms energy: -113.825792 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -605.086852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425715 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.000 local terms energy: -164.859812 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -593.741746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.950949 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.013 local terms energy: -164.842828 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -593.333898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.712475 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.000 local terms energy: -163.757900 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -581.186470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.186470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429162 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.002 local terms energy: -148.837877 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -48.338 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: 147 Temperature: 1.100000 Total energy: -575.196154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394932 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.127 local terms energy: -156.398582 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -566.787476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.058129 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.001 local terms energy: -151.505767 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -560.753172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.753172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.100736 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.012 local terms energy: -149.263245 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -550.055580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751061 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.002 local terms energy: -150.301213 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -550.402320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.402320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959517 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.004 local terms energy: -148.300929 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -435.699694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.699694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.194337 (E_RNA) where: Base-Base interactions energy: -318.527 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.593 local terms energy: -119.074140 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -36.746 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -603.546505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.546505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665683 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.000 local terms energy: -167.017779 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -604.255576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.255576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591177 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -168.745 Base-Backbone interact. energy: 0.685 local terms energy: -171.364211 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -52.462 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: 148 Temperature: 1.000000 Total energy: -589.440458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.440458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.567386 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.003 local terms energy: -160.847991 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -579.209506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.444631 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.008 local terms energy: -156.822779 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -577.022716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131586 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.007 local terms energy: -158.320976 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.788 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: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -570.334074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.334074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115312 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.001 local terms energy: -151.559724 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.950 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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -558.546516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358911 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.165 local terms energy: -148.971834 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -49.771 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -553.948722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327730 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.036 local terms energy: -147.957527 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -535.086753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.267001 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.002 local terms energy: -143.407938 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -410.955975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.955975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.397646 (E_RNA) where: Base-Base interactions energy: -302.433 where: short stacking energy: -114.489 Base-Backbone interact. energy: -0.007 local terms energy: -112.957679 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 4.442 (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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -608.207592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.276770 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.000 local terms energy: -168.246178 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -590.531786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.531786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768908 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.389 local terms energy: -165.576387 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -51.505 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: 149 Temperature: 1.000000 Total energy: -586.125317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187961 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.042 local terms energy: -150.727994 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.336 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: 149 Temperature: 1.050000 Total energy: -576.476866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.476866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.919359 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.002 local terms energy: -154.058066 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -588.182416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636472 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.000 local terms energy: -164.144716 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -562.448873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.971892 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.239 local terms energy: -149.862714 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -569.027691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.461581 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.003 local terms energy: -152.075755 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -552.263743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.263743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.620992 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.218 local terms energy: -137.161497 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -540.982343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.640539 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.013 local terms energy: -141.549546 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -403.557442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.557442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.918134 (E_RNA) where: Base-Base interactions energy: -309.176 where: short stacking energy: -113.032 Base-Backbone interact. energy: 3.777 local terms energy: -104.520066 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 6.361 (S_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: 150 Temperature: 0.900000 Total energy: -612.734446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.734446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.851360 (E_RNA) where: Base-Base interactions energy: -446.238 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.004 local terms energy: -166.609871 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -604.679380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.679380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772303 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.001 local terms energy: -170.668299 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -584.795831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.795831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323385 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.001 local terms energy: -156.483656 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -573.071235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.406185 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.504 local terms energy: -160.393650 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -46.490 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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -566.594793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.833112 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.003 local terms energy: -142.519508 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -50.558 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: 150 Temperature: 1.150000 Total energy: -577.236492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551387 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -153.254218 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.756 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -566.295881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.295881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737257 (E_RNA) where: Base-Base interactions energy: -411.747 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.001 local terms energy: -154.989818 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.919 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -555.506270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.227907 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.074 local terms energy: -139.650793 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -48.235 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -534.133746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.133746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.461848 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.685 local terms energy: -139.995726 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -45.346 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -469.086971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.086971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.020096 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -129.410 Base-Backbone interact. energy: 1.906 local terms energy: -108.689666 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -34.577 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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -600.963202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.963202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.166882 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.000 local terms energy: -169.728822 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -50.610 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: 151 Temperature: 0.950000 Total energy: -599.207424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368686 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.156 local terms energy: -168.664623 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.155 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: 151 Temperature: 1.000000 Total energy: -590.316763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642003 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -156.647085 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -577.389867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511522 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.240 local terms energy: -158.737299 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.079 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -584.549688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918328 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -161.670 Base-Backbone interact. energy: 0.164 local terms energy: -161.630174 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -570.941131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.941131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333747 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.000 local terms energy: -145.108410 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -47.857 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -566.866715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146553 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.001 local terms energy: -151.000109 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -558.263855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373369 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.087 local terms energy: -141.397859 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -47.861 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -540.348440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.348440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.563099 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -151.627 Base-Backbone interact. energy: 0.673 local terms energy: -144.221558 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -486.818922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.818922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.820984 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -142.119 Base-Backbone interact. energy: 1.107 local terms energy: -121.804695 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -603.549645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.549645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.820299 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.003 local terms energy: -165.682366 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -589.195087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901976 (E_RNA) where: Base-Base interactions energy: -426.888 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.001 local terms energy: -163.013020 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.804 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -585.896054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.121028 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.000 local terms energy: -151.024775 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -575.961358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.961358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685003 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.042 local terms energy: -145.459320 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -47.740 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: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -576.267575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584277 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.010 local terms energy: -151.566219 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -565.123591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.123591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350834 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.005 local terms energy: -147.124586 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.718 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -566.446442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913340 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.006 local terms energy: -156.278927 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -48.607 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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -555.486303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.586693 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.060 local terms energy: -160.487428 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -540.445907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.445907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.380634 (E_RNA) where: Base-Base interactions energy: -402.887 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.003 local terms energy: -138.873537 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -483.602362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.602362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.882525 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -140.108 Base-Backbone interact. energy: 1.718 local terms energy: -123.823206 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -595.442823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699859 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.002 local terms energy: -165.974317 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.254527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536447 (E_RNA) where: Base-Base interactions energy: -434.113 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.579 local terms energy: -161.844393 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.184 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -580.259382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707820 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -153.124646 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -574.552756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.552756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068328 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.004 local terms energy: -155.567430 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.552 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -572.289598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634967 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.000 local terms energy: -161.984011 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -48.244 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -563.113629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.113629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.597138 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.002 local terms energy: -144.611453 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.672 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -558.108295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322329 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.001 local terms energy: -137.295236 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -48.420 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -548.404568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.404568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.070427 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.009 local terms energy: -136.617171 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -536.961243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.961243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645143 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.007 local terms energy: -153.587893 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -478.003897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.003897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.068894 (E_RNA) where: Base-Base interactions energy: -349.324 where: short stacking energy: -132.677 Base-Backbone interact. energy: 0.079 local terms energy: -133.824244 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 5.065 (S_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: 154 Temperature: 0.900000 Total energy: -604.878311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.878311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040348 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.001 local terms energy: -169.992332 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -47.784 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: 154 Temperature: 0.950000 Total energy: -600.899101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.328842 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.001 local terms energy: -163.590020 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -582.473928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.473928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778443 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.002 local terms energy: -161.138550 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -573.341225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.774070 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.004 local terms energy: -154.542832 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -49.674 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -572.100800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617459 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.027 local terms energy: -146.668597 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -565.646595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.974907 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.041 local terms energy: -159.621373 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.858 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: 154 Temperature: 1.200000 Total energy: -554.331637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080770 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -152.792 Base-Backbone interact. energy: 0.620 local terms energy: -158.558614 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -46.152 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -548.514611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.708516 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.291 local terms energy: -140.936320 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -551.196188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.196188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.970369 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.001 local terms energy: -146.884961 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -454.317588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.317588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.322083 (E_RNA) where: Base-Base interactions energy: -330.471 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.028 local terms energy: -125.822939 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 2.004 (S_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: 155 Temperature: 0.900000 Total energy: -606.491799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.491799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.659112 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.006 local terms energy: -168.701564 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -587.311480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608707 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -159.291 Base-Backbone interact. energy: 0.191 local terms energy: -162.582271 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -595.693704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825748 (E_RNA) where: Base-Base interactions energy: -431.233 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.002 local terms energy: -165.028135 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -577.998082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163676 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.007 local terms energy: -152.606864 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -565.781590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877507 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.010 local terms energy: -154.040004 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -556.771968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.771968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093060 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.240 local terms energy: -145.620731 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.394 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -553.553280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.553280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.071414 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.024 local terms energy: -136.310876 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -540.405023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.405023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.944196 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.016 local terms energy: -130.156310 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -46.698 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -531.391437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.391437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.402732 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.021 local terms energy: -139.883227 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -465.620308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.620308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.731154 (E_RNA) where: Base-Base interactions energy: -352.420 where: short stacking energy: -132.801 Base-Backbone interact. energy: 1.763 local terms energy: -118.074790 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -610.403092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.403092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.527870 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.001 local terms energy: -175.528226 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -584.854018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092919 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.012 local terms energy: -162.013727 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -605.978281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.125511 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.004 local terms energy: -167.396173 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -52.073 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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -581.335521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.938631 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.582 local terms energy: -158.130794 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -564.714464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725523 (E_RNA) where: Base-Base interactions energy: -416.307 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.001 local terms energy: -148.417912 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -48.874 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -561.992759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137229 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.003 local terms energy: -144.661343 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -550.338327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.338327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.557556 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -153.546 Base-Backbone interact. energy: 0.832 local terms energy: -149.908273 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -529.051082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.051082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.589109 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.043 local terms energy: -134.946703 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -534.129906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.129906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159626 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.287 local terms energy: -133.801588 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -47.528 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -470.110077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.110077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598659 (E_RNA) where: Base-Base interactions energy: -354.834 where: short stacking energy: -121.351 Base-Backbone interact. energy: 4.864 local terms energy: -120.628245 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -604.111412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.111412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512441 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.051 local terms energy: -167.114862 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -587.791760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896858 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.024 local terms energy: -160.521733 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -592.305313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.375758 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -160.379 Base-Backbone interact. energy: 0.539 local terms energy: -166.875208 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -580.406026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.406026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.699476 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.001 local terms energy: -154.764472 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -576.128824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.630274 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.007 local terms energy: -160.636207 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -565.301567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.994104 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.413 local terms energy: -149.493936 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -559.282946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.282946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.609163 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.298 local terms energy: -146.665824 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -49.910 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -537.787616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.787616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140338 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.001 local terms energy: -144.669567 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -534.690876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306090 (E_RNA) where: Base-Base interactions energy: -391.807 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.209 local terms energy: -143.289694 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -46.139 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -454.185275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.185275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.548439 (E_RNA) where: Base-Base interactions energy: -340.081 where: short stacking energy: -124.663 Base-Backbone interact. energy: -0.404 local terms energy: -116.063043 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -591.386935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471769 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.083 local terms energy: -167.275919 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -598.107840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.436690 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.123 local terms energy: -174.270362 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -590.560119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777622 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.218 local terms energy: -158.082629 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -582.621447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005447 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.001 local terms energy: -152.481033 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.078 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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -566.784033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.784033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.181277 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.045 local terms energy: -152.567086 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -572.024980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.024980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.232804 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.003 local terms energy: -143.525665 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -47.572 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: 158 Temperature: 1.200000 Total energy: -551.437700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.437700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725495 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.010 local terms energy: -137.332574 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -48.861 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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -549.906586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.906586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.030027 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.007 local terms energy: -149.762518 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -534.806479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.291074 (E_RNA) where: Base-Base interactions energy: -400.916 where: short stacking energy: -150.859 Base-Backbone interact. energy: 1.244 local terms energy: -135.618787 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -46.860 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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -462.834474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.834474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.690620 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -124.495 Base-Backbone interact. energy: -0.284 local terms energy: -135.231025 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -38.892 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: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -600.231348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.596750 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.003 local terms energy: -169.291805 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.389 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -597.679360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737445 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -168.079 Base-Backbone interact. energy: 2.170 local terms energy: -166.662571 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -51.061 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: 159 Temperature: 1.000000 Total energy: -589.806680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.806680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095248 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.001 local terms energy: -164.444798 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -47.595 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -584.810162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012314 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -152.317751 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.880 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: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -581.820175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.820175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227103 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.001 local terms energy: -154.906140 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -572.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.549116 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.001 local terms energy: -161.460428 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.888 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -563.538331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153748 (E_RNA) where: Base-Base interactions energy: -408.004 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.002 local terms energy: -156.147822 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -523.839558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.839558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.936669 (E_RNA) where: Base-Base interactions energy: -385.842 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.005 local terms energy: -140.089438 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -545.653096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.653096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.825378 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.008 local terms energy: -137.923279 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -45.747 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -461.076995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.076995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.432385 (E_RNA) where: Base-Base interactions energy: -334.839 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.119 local terms energy: -128.474868 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 2.355 (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: 160 Temperature: 0.900000 Total energy: -611.702241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.918678 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.003 local terms energy: -169.540951 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -588.723397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898350 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.000 local terms energy: -162.053638 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -596.718018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.718018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895740 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.122 local terms energy: -163.454024 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -579.086876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432406 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.007 local terms energy: -159.237661 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -574.886613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192715 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.281 local terms energy: -147.000836 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -574.645241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.952859 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.004 local terms energy: -155.699496 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -560.687862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.687862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458990 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.002 local terms energy: -147.816461 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -547.050571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.050571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409686 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.010 local terms energy: -147.610799 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -545.574367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.574367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975863 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.038 local terms energy: -142.515871 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.197 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: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -451.749901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.749901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.254805 (E_RNA) where: Base-Base interactions energy: -330.794 where: short stacking energy: -126.407 Base-Backbone interact. energy: 2.973 local terms energy: -129.434258 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -605.239860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.416535 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.003 local terms energy: -164.846581 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.176 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: 161 Temperature: 0.950000 Total energy: -594.670323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.207116 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.000 local terms energy: -165.691432 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.957 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -587.378197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638504 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.002 local terms energy: -157.142988 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -586.369824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.369824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204660 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.002 local terms energy: -161.826961 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -570.994835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357606 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.589 local terms energy: -159.482782 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -571.246840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.593366 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -168.482 Base-Backbone interact. energy: 0.314 local terms energy: -148.722836 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.206 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -556.805657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.805657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043101 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -153.677 Base-Backbone interact. energy: 1.041 local terms energy: -151.120504 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -559.359325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.359325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665213 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.004 local terms energy: -149.114640 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -541.481519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.481519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.030717 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.001 local terms energy: -135.784045 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -462.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.971829 (E_RNA) where: Base-Base interactions energy: -351.224 where: short stacking energy: -132.727 Base-Backbone interact. energy: 0.890 local terms energy: -116.638247 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 4.451 (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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -602.673858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.673858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840077 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.005 local terms energy: -165.659995 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -590.723512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.773601 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.002 local terms energy: -159.641390 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.601308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892276 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.007 local terms energy: -167.971224 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -588.440401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126874 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.000 local terms energy: -160.402840 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.388 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -579.659286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.659286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752476 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.003 local terms energy: -152.004420 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.033 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -559.096342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417057 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.006 local terms energy: -142.402239 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -46.828 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -564.514767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.628129 (E_RNA) where: Base-Base interactions energy: -415.348 where: short stacking energy: -156.116 Base-Backbone interact. energy: 0.137 local terms energy: -149.417408 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.958 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -548.430552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.430552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.277377 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.127 local terms energy: -149.618727 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.847 (S_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: 162 Temperature: 1.300000 Total energy: -536.766252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.766252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836543 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.006 local terms energy: -130.189579 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -445.049776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.049776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.609401 (E_RNA) where: Base-Base interactions energy: -327.852 where: short stacking energy: -120.707 Base-Backbone interact. energy: 3.042 local terms energy: -123.799702 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -604.588584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.588584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.780531 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.000 local terms energy: -160.517021 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.626819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.626819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672510 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.239 local terms energy: -172.999538 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.512093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.816584 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.042 local terms energy: -168.953558 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -575.521992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.521992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652911 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.003 local terms energy: -151.810248 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.834 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -575.569699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.569699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917328 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.001 local terms energy: -151.488277 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -559.377327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855149 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.292 local terms energy: -138.427023 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -552.098317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.098317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372169 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.011 local terms energy: -135.349669 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -46.089 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: 163 Temperature: 1.250000 Total energy: -550.258840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.595247 (E_RNA) where: Base-Base interactions energy: -418.507 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.122 local terms energy: -131.966695 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.199 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -533.890168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.890168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.060374 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.264 local terms energy: -129.346643 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -468.691054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.691054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.220002 (E_RNA) where: Base-Base interactions energy: -336.900 where: short stacking energy: -124.414 Base-Backbone interact. energy: 2.445 local terms energy: -136.765570 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -37.795 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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -607.783169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.783169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.893755 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.000 local terms energy: -168.023540 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -602.053733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.053733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311214 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.041 local terms energy: -159.208738 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -588.088932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.088932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225741 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.020 local terms energy: -154.383041 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -586.658634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889491 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.001 local terms energy: -159.680328 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.097 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: 164 Temperature: 1.100000 Total energy: -582.782021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161383 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.082 local terms energy: -157.751448 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.315 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: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -564.820965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991900 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.575 local terms energy: -152.787637 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -561.935423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.935423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.011415 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.003 local terms energy: -145.163366 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -47.923 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -549.451731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.451731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079421 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.046 local terms energy: -145.809077 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -554.687063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.687063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803878 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.001 local terms energy: -153.065829 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.440 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -477.912204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.912204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.642763 (E_RNA) where: Base-Base interactions energy: -360.643 where: short stacking energy: -134.005 Base-Backbone interact. energy: 0.327 local terms energy: -118.326971 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -602.926809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.277356 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.001 local terms energy: -162.033963 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -601.658062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811706 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.001 local terms energy: -163.270251 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -582.209139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.209139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424925 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.018 local terms energy: -147.796508 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -585.088251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500026 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.001 local terms energy: -159.621099 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -576.154079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197845 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.123 local terms energy: -150.625454 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -578.681623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.681623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748297 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -152.375369 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -550.033469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.645405 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.003 local terms energy: -142.528989 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -552.180897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316307 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.000 local terms energy: -142.142646 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -546.236085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.236085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502063 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -158.642 Base-Backbone interact. energy: 0.243 local terms energy: -141.417096 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -449.320637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.320637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.059257 (E_RNA) where: Base-Base interactions energy: -321.238 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.410 local terms energy: -132.410969 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -598.260468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272686 (E_RNA) where: Base-Base interactions energy: -450.157 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.001 local terms energy: -148.114378 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -598.450869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556065 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.003 local terms energy: -155.056301 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -589.507660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756842 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.005 local terms energy: -154.063556 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -582.235640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.235640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853543 (E_RNA) where: Base-Base interactions energy: -423.854 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.023 local terms energy: -160.702444 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -580.306632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571488 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.005 local terms energy: -158.556929 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.699 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -559.538843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638721 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.004 local terms energy: -145.427589 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -564.922195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.922195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290179 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.000 local terms energy: -151.126152 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -556.247048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.247048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.686691 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.002 local terms energy: -138.202045 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.751 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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -542.751144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.193658 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.023 local terms energy: -144.910044 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -464.402072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.402072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.572418 (E_RNA) where: Base-Base interactions energy: -354.301 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.036 local terms energy: -115.234993 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -603.875669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.875669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053786 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.248109 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.862 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: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -603.545756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.545756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.731334 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.712 local terms energy: -165.825889 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.692 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: 167 Temperature: 1.000000 Total energy: -593.935923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018503 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.005 local terms energy: -159.904701 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -578.117017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.117017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.356726 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -156.091 Base-Backbone interact. energy: 1.255 local terms energy: -160.606643 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -576.376972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.376972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.538718 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.000 local terms energy: -150.030436 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -566.251466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.251466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402684 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -150.195 Base-Backbone interact. energy: 0.576 local terms energy: -160.633497 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -48.362 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: 167 Temperature: 1.200000 Total energy: -563.694119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.694119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.890828 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -141.211545 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -46.572 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -552.664309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.113579 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -155.535 Base-Backbone interact. energy: 0.392 local terms energy: -147.967179 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.449 (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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -546.562116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947084 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.006 local terms energy: -132.702422 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -476.499624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.145004 (E_RNA) where: Base-Base interactions energy: -345.977 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.010 local terms energy: -132.158461 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -599.600137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.834875 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.001 local terms energy: -165.255427 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -600.515126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.776070 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.001 local terms energy: -169.743773 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -51.059 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -590.219277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.219277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646397 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.002 local terms energy: -162.504842 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.791 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -574.246680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726519 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.029 local terms energy: -156.613011 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -571.962050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038126 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.001 local terms energy: -151.558907 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -584.349657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610737 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.002 local terms energy: -161.224455 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -571.159110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.159110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621297 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.122 local terms energy: -151.608150 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.153 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -553.260790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804194 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.002 local terms energy: -136.018359 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -542.162746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.162746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.778998 (E_RNA) where: Base-Base interactions energy: -398.034 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.043 local terms energy: -146.356026 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -462.250139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.250139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.032047 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.115 local terms energy: -111.926324 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -601.441518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498835 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.004 local terms energy: -161.447447 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -597.754278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073636 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.165 local terms energy: -162.452838 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.264 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: 169 Temperature: 1.000000 Total energy: -590.954424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.071965 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.002 local terms energy: -158.517577 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.760 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -581.266594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460081 (E_RNA) where: Base-Base interactions energy: -421.706 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.002 local terms energy: -159.752919 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -51.765 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: 169 Temperature: 1.100000 Total energy: -563.364624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.364624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.578300 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.001 local terms energy: -152.865543 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -571.232633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.232633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.666979 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.004 local terms energy: -157.369859 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -567.294402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.382022 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.001 local terms energy: -157.169599 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -547.993148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.993148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.197140 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -152.305 Base-Backbone interact. energy: 1.288 local terms energy: -139.860729 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -49.982 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -546.603678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.322284 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.002 local terms energy: -157.914534 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -471.721323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.721323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.797359 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.425 local terms energy: -139.494890 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -603.600472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.600472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795233 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.001 local terms energy: -169.791804 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -52.124 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -592.837862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.338198 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.239 local terms energy: -161.075434 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.821 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: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -592.313795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533270 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.001 local terms energy: -158.672173 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.602 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -592.729570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.086268 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.004 local terms energy: -169.473509 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -51.768 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: 170 Temperature: 1.100000 Total energy: -572.576931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.576931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930061 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.122 local terms energy: -156.357161 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -566.738657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.738657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.027617 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.003 local terms energy: -151.052878 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -570.582668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.582668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000674 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -163.971 Base-Backbone interact. energy: 0.988 local terms energy: -153.652861 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -547.126945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485982 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.060 local terms energy: -140.413543 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -547.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034394 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.006 local terms energy: -149.344141 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -456.160831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.160831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.711254 (E_RNA) where: Base-Base interactions energy: -340.990 where: short stacking energy: -125.319 Base-Backbone interact. energy: 4.331 local terms energy: -122.053112 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -594.914569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200272 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.041 local terms energy: -160.971474 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -47.693 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -598.869691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.037661 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -164.950548 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -587.392716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638048 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.001 local terms energy: -148.152715 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -587.005239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218627 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.004 local terms energy: -161.121836 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -571.489526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.489526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.529719 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.001 local terms energy: -151.889436 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.592 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -557.855104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250100 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.003 local terms energy: -153.214796 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -564.243226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.243226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781857 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.001 local terms energy: -151.496854 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.911 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -557.367448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.681620 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.001 local terms energy: -143.876245 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -551.202001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.202001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.448059 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.001 local terms energy: -151.018895 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -459.739871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.739871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.627213 (E_RNA) where: Base-Base interactions energy: -338.173 where: short stacking energy: -118.875 Base-Backbone interact. energy: 1.598 local terms energy: -126.052117 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -606.790015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.920010 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.000 local terms energy: -172.127940 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -587.664159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.664159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.719322 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.294 local terms energy: -158.575167 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.508 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -587.160127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493695 (E_RNA) where: Base-Base interactions energy: -434.781 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.004 local terms energy: -152.708364 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -579.351984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.351984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518562 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.006 local terms energy: -163.756692 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -561.326758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593901 (E_RNA) where: Base-Base interactions energy: -405.514 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.156 local terms energy: -157.896755 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -561.446156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.924030 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.041 local terms energy: -138.634996 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -570.942800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521896 (E_RNA) where: Base-Base interactions energy: -411.268 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.001 local terms energy: -160.252952 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.171 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -549.351448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.351448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.360043 (E_RNA) where: Base-Base interactions energy: -404.009 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.206 local terms energy: -146.767541 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -537.834363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.834363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.167533 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.245 local terms energy: -145.401394 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -470.731173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.731173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.571512 (E_RNA) where: Base-Base interactions energy: -356.879 where: short stacking energy: -131.916 Base-Backbone interact. energy: 2.486 local terms energy: -117.177894 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -597.641609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066041 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.045 local terms energy: -160.056339 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -585.617437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886946 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.001 local terms energy: -149.505404 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.565 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -603.164934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.239230 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -172.209 Base-Backbone interact. energy: 1.357 local terms energy: -159.946926 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -565.379643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.379643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242544 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.006 local terms energy: -152.092424 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -573.188486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.188486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.715757 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.009 local terms energy: -161.581381 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -572.011191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154329 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.006 local terms energy: -143.711782 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.087 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: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -561.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.059947 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.243 local terms energy: -154.884509 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -544.472284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.472284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.899951 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.009 local terms energy: -148.851797 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -559.049986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328241 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.001 local terms energy: -151.592405 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -461.526491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.526491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.211650 (E_RNA) where: Base-Base interactions energy: -348.927 where: short stacking energy: -130.397 Base-Backbone interact. energy: -0.048 local terms energy: -115.237545 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -599.362653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493128 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.001 local terms energy: -160.610019 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -595.462496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763992 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.000 local terms energy: -170.081530 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -585.069635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.220780 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.002 local terms energy: -152.011108 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -584.599449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760018 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.001 local terms energy: -158.319986 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.746 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: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -576.138718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332685 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.007 local terms energy: -151.249072 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.749 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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -565.287675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.287675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.691414 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.001 local terms energy: -141.366698 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -566.656526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.761120 (E_RNA) where: Base-Base interactions energy: -420.299 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.123 local terms energy: -148.541887 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -555.075910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.075910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.566453 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.001 local terms energy: -142.334100 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -48.254 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -552.310467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.310467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955388 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.212 local terms energy: -145.616472 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -473.476319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.476319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.908957 (E_RNA) where: Base-Base interactions energy: -355.461 where: short stacking energy: -131.701 Base-Backbone interact. energy: 3.794 local terms energy: -126.241978 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -597.898199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.070010 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.001 local terms energy: -163.449207 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -580.953292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344858 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.003 local terms energy: -163.767692 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -591.446816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691551 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.157 local terms energy: -161.516622 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -592.634248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.634248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845846 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.049 local terms energy: -163.172574 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -572.172233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.172233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237455 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.000 local terms energy: -149.732272 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -50.195 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -563.156124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.156124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.496719 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.002 local terms energy: -151.149059 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -560.818095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.818095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959682 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.002 local terms energy: -150.196101 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -559.136191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.136191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.618442 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.001 local terms energy: -137.138094 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -47.499 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -554.657504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.657504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043817 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.001 local terms energy: -154.483494 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 2.386 (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: 175 Temperature: 1.350000 Total energy: -464.509965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.509965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.947853 (E_RNA) where: Base-Base interactions energy: -340.351 where: short stacking energy: -123.449 Base-Backbone interact. energy: -0.026 local terms energy: -124.571681 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -39.325 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: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -599.924023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.924023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.958996 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.001 local terms energy: -172.481365 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -572.835682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.000191 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.128 local terms energy: -154.646233 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -596.532641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.532641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910939 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.003 local terms energy: -164.760943 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -591.106622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.376888 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.001 local terms energy: -161.692971 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -573.074440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.074440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275972 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.003 local terms energy: -154.620624 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.202 (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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -556.317033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.317033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859306 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.005 local terms energy: -147.072450 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -550.316844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696409 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.003 local terms energy: -132.196589 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 1.380 (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: 176 Temperature: 1.250000 Total energy: -559.090818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.562917 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.001 local terms energy: -146.473766 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -551.947037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.567149 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.001 local terms energy: -144.370727 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.017 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: 176 Temperature: 1.350000 Total energy: -457.334735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.334735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695789 (E_RNA) where: Base-Base interactions energy: -330.011 where: short stacking energy: -127.160 Base-Backbone interact. energy: -0.370 local terms energy: -133.315202 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 6.361 (S_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: 177 Temperature: 0.900000 Total energy: -602.520479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.819030 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.001 local terms energy: -171.974930 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -598.030216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.030216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249461 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.003 local terms energy: -163.430070 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -576.821187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839589 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.027 local terms energy: -152.652158 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -578.184131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.369190 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.001 local terms energy: -151.779265 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -578.568891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.768464 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.006 local terms energy: -153.842696 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.969 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: 177 Temperature: 1.150000 Total energy: -557.038759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.364348 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.006 local terms energy: -146.620121 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -50.320 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -565.886915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518134 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.001 local terms energy: -151.952741 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -562.571652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026053 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.122 local terms energy: -155.112731 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -550.924162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.924162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549640 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.001 local terms energy: -146.940401 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -46.220 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -475.156592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.156592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.221694 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -129.143 Base-Backbone interact. energy: 0.522 local terms energy: -116.803306 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -37.426 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.558554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.051005 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.050 local terms energy: -167.760022 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -598.772007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.916015 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.000 local terms energy: -156.435665 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.984 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: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -582.664459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.664459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856562 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.658556 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.898 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -573.304141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.304141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702610 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.287 local terms energy: -155.706915 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -570.308113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722118 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.185 local terms energy: -145.279672 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -571.000232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262263 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.542 local terms energy: -153.286521 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -559.810487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.810487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.054735 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.028 local terms energy: -145.511070 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -544.670699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.670699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.241703 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.006 local terms energy: -141.285714 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -49.128 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -544.956040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.956040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.205921 (E_RNA) where: Base-Base interactions energy: -396.894 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.241 local terms energy: -152.868532 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -470.983027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.983027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.524871 (E_RNA) where: Base-Base interactions energy: -343.132 where: short stacking energy: -133.739 Base-Backbone interact. energy: -0.477 local terms energy: -129.915567 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 2.542 (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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -602.553247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.553247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.805730 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.000 local terms energy: -157.947676 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -587.306000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541361 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.011 local terms energy: -151.810345 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -587.993813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.993813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.214622 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -157.635099 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.649 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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -587.880925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015247 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.001 local terms energy: -151.558837 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -565.893902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.893902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.372724 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.013 local terms energy: -161.735456 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -572.145630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.256300 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.001 local terms energy: -152.482027 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -564.898266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.898266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617328 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.003 local terms energy: -158.472148 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -560.545930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793605 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.001 local terms energy: -144.843882 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -558.853036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.853036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351729 (E_RNA) where: Base-Base interactions energy: -418.201 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.043 local terms energy: -141.108219 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -468.666001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.666001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.100121 (E_RNA) where: Base-Base interactions energy: -340.169 where: short stacking energy: -129.262 Base-Backbone interact. energy: 2.734 local terms energy: -135.665260 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -602.611055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.611055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.772037 (E_RNA) where: Base-Base interactions energy: -440.069 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.165 local terms energy: -162.537607 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -51.494 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -588.928449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092033 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.003 local terms energy: -162.831253 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -589.228198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372984 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.001 local terms energy: -159.584653 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -576.341998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.341998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667169 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.001 local terms energy: -149.365859 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.004 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: 180 Temperature: 1.100000 Total energy: -576.547987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105096 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.001 local terms energy: -144.760972 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.650 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: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -561.803651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953810 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.006 local terms energy: -145.126029 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.848 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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -553.810340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.810340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.438766 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.006 local terms energy: -152.706461 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -554.043485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.043485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.217962 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.002 local terms energy: -132.052057 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -47.288 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -534.393195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.393195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793521 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.007 local terms energy: -140.566173 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -449.457786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.457786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.432157 (E_RNA) where: Base-Base interactions energy: -333.695 where: short stacking energy: -119.142 Base-Backbone interact. energy: 0.664 local terms energy: -125.400653 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -599.849250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.849250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031672 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.002 local terms energy: -168.611762 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -596.480193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857995 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.122 local terms energy: -165.758166 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -589.967138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.108664 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.001 local terms energy: -155.142312 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -584.228232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.228232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256996 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.132 local terms energy: -152.803372 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -570.579719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090377 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -157.141 Base-Backbone interact. energy: 0.598 local terms energy: -158.644518 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -48.462 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -554.233310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.233310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.443499 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -147.493 Base-Backbone interact. energy: -0.011 local terms energy: -150.324810 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -555.320209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.320209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.720039 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.006 local terms energy: -146.017576 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -551.767055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891635 (E_RNA) where: Base-Base interactions energy: -415.530 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.001 local terms energy: -136.361235 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -538.677742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.677742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808501 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.001 local terms energy: -134.585667 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -474.451764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.451764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.339576 (E_RNA) where: Base-Base interactions energy: -345.874 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.387 local terms energy: -132.078949 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -605.896881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.896881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185807 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.000 local terms energy: -173.156764 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -51.851 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -603.096661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.096661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253024 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.002 local terms energy: -164.563161 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.516 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -591.157640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.157640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509166 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.002 local terms energy: -164.964185 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -578.641725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750665 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.001 local terms energy: -148.439514 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.419 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: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -575.745134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929516 (E_RNA) where: Base-Base interactions energy: -423.028 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.010 local terms energy: -152.891765 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -566.081937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.081937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318976 (E_RNA) where: Base-Base interactions energy: -416.963 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.001 local terms energy: -149.355045 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.294 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -552.229699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.229699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597209 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.501 local terms energy: -138.620598 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -550.932389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.932389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116600 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.001 local terms energy: -145.114759 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -476.051576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.051576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.296999 (E_RNA) where: Base-Base interactions energy: -353.149 where: short stacking energy: -129.145 Base-Backbone interact. energy: 0.023 local terms energy: -130.170475 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -542.748888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.748888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.053098 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.001 local terms energy: -147.611669 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -599.986377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246280 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.003 local terms energy: -163.977564 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -598.938446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.938446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.073115 (E_RNA) where: Base-Base interactions energy: -438.016 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.000 local terms energy: -161.056987 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.395 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -594.972006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.972006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320421 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.000 local terms energy: -162.247636 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -583.989679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146269 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.003 local terms energy: -156.864996 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -575.071385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374964 (E_RNA) where: Base-Base interactions energy: -430.157 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.025 local terms energy: -145.193081 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -565.504819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.668783 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -161.530 Base-Backbone interact. energy: 0.959 local terms energy: -136.526862 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -561.907360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.447151 (E_RNA) where: Base-Base interactions energy: -411.271 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.001 local terms energy: -151.790218 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -553.379146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.981174 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.217 local terms energy: -150.747936 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.698 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -490.719173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.719173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.837415 (E_RNA) where: Base-Base interactions energy: -363.668 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.214 local terms energy: -131.955734 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 5.118 (S_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: 183 Temperature: 1.350000 Total energy: -522.502628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.502628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.813908 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -143.136 Base-Backbone interact. energy: 0.283 local terms energy: -138.355247 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -45.224 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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -601.947808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.174369 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.123 local terms energy: -170.729342 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -596.638096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.638096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959014 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.003 local terms energy: -158.594284 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -587.072137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207618 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.173 local terms energy: -164.478696 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -593.363051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690438 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.001 local terms energy: -158.134335 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -578.120229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.120229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.309644 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.000 local terms energy: -150.033246 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -577.710366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.710366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383941 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.001 local terms energy: -156.273420 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -564.642447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979000 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.005 local terms energy: -151.874570 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -560.137520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.137520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.464775 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.005 local terms energy: -153.820619 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -537.683128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.683128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791098 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -144.390 Base-Backbone interact. energy: 1.406 local terms energy: -149.591203 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -478.924462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.924462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.177939 (E_RNA) where: Base-Base interactions energy: -350.697 where: short stacking energy: -130.702 Base-Backbone interact. energy: -0.397 local terms energy: -133.084120 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 5.253 (S_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: -612.638931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.638931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.795556 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.001 local terms energy: -165.202726 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -596.160964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264978 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.003 local terms energy: -167.623500 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.999444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204548 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.173 local terms energy: -161.067677 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -50.858 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -575.999889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.999889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.190152 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.002 local terms energy: -159.187928 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.254 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: 185 Temperature: 1.100000 Total energy: -580.979186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.979186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.147051 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.001 local terms energy: -163.753019 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -571.860332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123198 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.001 local terms energy: -147.648902 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -565.920535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517239 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.630 local terms energy: -153.226727 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.528 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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -543.718517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.052353 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.005 local terms energy: -141.784920 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -548.296856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.296856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.841094 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.001 local terms energy: -145.586165 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -472.763583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.763583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.352272 (E_RNA) where: Base-Base interactions energy: -360.847 where: short stacking energy: -132.518 Base-Backbone interact. energy: -0.945 local terms energy: -112.560394 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -601.317517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.317517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.535002 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.002 local terms energy: -167.024636 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -600.551335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.551335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.788679 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -174.001 Base-Backbone interact. energy: -0.420 local terms energy: -166.792104 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -52.354 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: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -590.089944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437744 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.004 local terms energy: -160.376855 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -589.496662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025763 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.088 local terms energy: -167.870355 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -570.275824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422414 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.001 local terms energy: -147.653667 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -573.697187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.697187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497443 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.631 local terms energy: -164.536349 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -52.677 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -557.783835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089285 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.002 local terms energy: -140.186347 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -540.213460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.213460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.994842 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.001 local terms energy: -143.222034 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -46.005 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -544.747987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.747987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.202635 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.008 local terms energy: -137.699935 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.848 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -480.303221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.303221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.213934 (E_RNA) where: Base-Base interactions energy: -356.800 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.214 local terms energy: -129.199499 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -601.455133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567901 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.001 local terms energy: -161.556523 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -593.654069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839931 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.003 local terms energy: -165.104412 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -587.873267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.940853 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.004 local terms energy: -156.679122 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -578.092211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667547 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.004 local terms energy: -164.414170 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -565.927480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.927480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612531 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.001 local terms energy: -150.612416 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -566.153928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.153928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.689353 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.047 local terms energy: -146.936291 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.829 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -561.477105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.477105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153822 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.003 local terms energy: -149.552160 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -555.610675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.610675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913708 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.004 local terms energy: -139.024692 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -551.335432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955240 (E_RNA) where: Base-Base interactions energy: -410.277 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.051 local terms energy: -141.627309 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -48.478 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: 187 Temperature: 1.350000 Total energy: -482.810518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.810518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.418781 (E_RNA) where: Base-Base interactions energy: -341.617 where: short stacking energy: -128.144 Base-Backbone interact. energy: 0.086 local terms energy: -147.887764 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -605.912563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.912563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085249 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.000 local terms energy: -170.443361 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.023017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058186 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.011 local terms energy: -164.112826 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -589.404557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.404557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861503 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.000 local terms energy: -165.350226 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -595.667947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809387 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.001 local terms energy: -165.918105 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -574.567116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726956 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.189 local terms energy: -160.483719 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.520 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -553.219353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736753 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.003 local terms energy: -144.255779 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -49.200 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -552.907234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.907234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051485 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.003 local terms energy: -144.703561 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -47.787 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: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -563.887923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.887923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251182 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.002 local terms energy: -156.730335 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -562.160743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326149 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.043 local terms energy: -147.714647 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -52.002 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -460.166896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.166896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.102001 (E_RNA) where: Base-Base interactions energy: -342.890 where: short stacking energy: -128.389 Base-Backbone interact. energy: -1.180 local terms energy: -123.032084 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -602.323091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676431 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.001 local terms energy: -166.667314 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -598.980979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.980979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164345 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.001 local terms energy: -160.763074 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.441 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -587.877942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.877942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.075263 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.003 local terms energy: -159.558728 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -583.561564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.561564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693228 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.002 local terms energy: -153.132619 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -574.173317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.763058 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.001 local terms energy: -162.424366 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -577.571757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.682665 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.238 local terms energy: -157.669490 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -553.286379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.708976 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.335 local terms energy: -153.989184 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -45.958 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: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -545.985046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.985046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.680343 (E_RNA) where: Base-Base interactions energy: -397.452 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.001 local terms energy: -149.226497 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -545.966577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.419696 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.013 local terms energy: -135.291203 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -456.308821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.308821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.119568 (E_RNA) where: Base-Base interactions energy: -334.696 where: short stacking energy: -132.146 Base-Backbone interact. energy: 7.415 local terms energy: -135.839392 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.264421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.264421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.649220 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.002 local terms energy: -164.843440 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -598.684078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.684078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972619 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.002 local terms energy: -163.701462 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -576.768276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883680 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.123 local terms energy: -142.778123 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.598 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -582.801148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462618 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.002 local terms energy: -160.458365 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -583.406368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836226 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.074 local terms energy: -155.350013 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -568.119380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794855 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.003 local terms energy: -147.951339 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -544.067352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.709724 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.095 local terms energy: -143.231893 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -48.486 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -553.439501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.439501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.805803 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.003 local terms energy: -141.191456 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -50.179 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -476.216384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.216384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.416431 (E_RNA) where: Base-Base interactions energy: -354.358 where: short stacking energy: -134.545 Base-Backbone interact. energy: 0.861 local terms energy: -123.919573 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -508.973855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.973855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.905535 (E_RNA) where: Base-Base interactions energy: -384.188 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.162 local terms energy: -125.555614 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -44.279 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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -609.570279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910629 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.003 local terms energy: -174.000792 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -52.141 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -587.167497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.167497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216726 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.082 local terms energy: -154.357602 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -586.979510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.043033 (E_RNA) where: Base-Base interactions energy: -428.335 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.230 local terms energy: -158.477104 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -581.625501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783207 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.017 local terms energy: -157.658433 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -573.158033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.362529 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.023 local terms energy: -156.056755 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -573.607060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813873 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.002 local terms energy: -149.215794 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -547.891093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233870 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.001 local terms energy: -145.764069 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -555.842032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.842032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922479 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.000 local terms energy: -141.597568 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -45.490 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -475.840453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.840453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.824485 (E_RNA) where: Base-Base interactions energy: -353.254 where: short stacking energy: -126.740 Base-Backbone interact. energy: 0.758 local terms energy: -128.328669 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -538.417704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.417704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.003506 (E_RNA) where: Base-Base interactions energy: -394.453 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.011 local terms energy: -144.538794 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -601.149734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.149734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.445677 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.004 local terms energy: -167.288332 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -596.774969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.774969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941012 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.004 local terms energy: -162.886511 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -47.989 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: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -586.149526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309477 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.001 local terms energy: -164.862776 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.270 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -578.458750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865962 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.004 local terms energy: -156.706531 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -582.301035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508572 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.001 local terms energy: -151.115499 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -570.444546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.742122 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.001 local terms energy: -152.231575 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -48.197 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -559.359346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.359346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.930630 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.006 local terms energy: -145.311056 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -48.579 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -553.977672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.977672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.357388 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.013 local terms energy: -142.974617 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -532.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.834079 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.413 local terms energy: -139.769747 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -463.834272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.834272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.898183 (E_RNA) where: Base-Base interactions energy: -350.368 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.489 local terms energy: -114.041056 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 1.064 (S_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: 193 Temperature: 0.900000 Total energy: -602.716798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.992898 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -161.527 Base-Backbone interact. energy: 1.076 local terms energy: -173.790836 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -603.310110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.310110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.612134 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.211 local terms energy: -165.940800 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -588.007357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262683 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.003 local terms energy: -159.761062 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -577.767372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.767372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812884 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.001 local terms energy: -155.591234 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -567.364414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.364414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459271 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.004 local terms energy: -141.300283 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -564.597235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.597235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761388 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.004 local terms energy: -153.653027 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -563.570328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718859 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.006 local terms energy: -147.150623 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -542.892691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.892691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.083012 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.044 local terms energy: -145.413537 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -46.465 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -525.418492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.418492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.990963 (E_RNA) where: Base-Base interactions energy: -397.608 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.042 local terms energy: -128.340982 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -464.727317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.727317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.770972 (E_RNA) where: Base-Base interactions energy: -341.894 where: short stacking energy: -121.810 Base-Backbone interact. energy: 2.383 local terms energy: -129.260266 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -607.096654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278473 (E_RNA) where: Base-Base interactions energy: -438.564 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.001 local terms energy: -170.113686 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -591.197488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.197488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346197 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.001 local terms energy: -168.364620 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -586.471457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649560 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.122 local terms energy: -167.106983 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -578.960465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.960465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081796 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.007 local terms energy: -161.537974 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -582.840464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.840464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167141 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.001 local terms energy: -158.429312 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -564.723562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913239 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.009 local terms energy: -145.069950 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -550.962970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.962970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255348 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.009 local terms energy: -133.859772 where: bonds (distance) C4'-P energy: -9.704 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -46.244 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -552.549733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.268648 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.001 local terms energy: -149.347355 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -49.901 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -532.705050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138686 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.005 local terms energy: -138.804656 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -453.941271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.941271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.622558 (E_RNA) where: Base-Base interactions energy: -341.293 where: short stacking energy: -122.234 Base-Backbone interact. energy: 3.770 local terms energy: -117.098907 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -31.901 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -599.537354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575178 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.041 local terms energy: -166.599718 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -592.733882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.733882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945288 (E_RNA) where: Base-Base interactions energy: -426.744 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.008 local terms energy: -166.193042 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -577.910311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.910311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.254817 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.002 local terms energy: -158.423761 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.853 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -572.898554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274221 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.315 local terms energy: -153.030362 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.604 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -572.717295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.928505 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.240316 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -569.079106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220904 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.003 local terms energy: -155.404348 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.898 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -555.101328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.101328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574957 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.003 local terms energy: -145.460502 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.883 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -557.185541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.185541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.502246 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.001 local terms energy: -151.841964 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -535.050107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.050107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.493052 (E_RNA) where: Base-Base interactions energy: -402.204 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.183 local terms energy: -133.105276 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -463.572439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.572439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.675033 (E_RNA) where: Base-Base interactions energy: -352.358 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.140 local terms energy: -114.177035 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 3.103 (S_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: 196 Temperature: 0.900000 Total energy: -602.370730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.370730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534190 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.053 local terms energy: -171.509079 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -599.051264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.051264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.300232 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.000 local terms energy: -167.603113 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -50.268 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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -575.746162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.746162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075704 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.001 local terms energy: -153.087223 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -48.823 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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -581.512755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702858 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.001 local terms energy: -155.280281 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.625 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: 196 Temperature: 1.100000 Total energy: -571.100298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415127 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.001 local terms energy: -149.663970 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -572.669183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.669183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.120876 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.005 local terms energy: -153.275280 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.074 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: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -561.027934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.027934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.272227 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.001 local terms energy: -144.830116 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -547.310287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.310287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.674734 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.010 local terms energy: -140.172916 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -50.509 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: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -545.078193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.924685 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.035 local terms energy: -150.647520 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -464.850476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.850476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.899221 (E_RNA) where: Base-Base interactions energy: -331.345 where: short stacking energy: -121.534 Base-Backbone interact. energy: 2.689 local terms energy: -141.243213 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -608.585423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.585423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.688867 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.001 local terms energy: -170.441730 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -595.449833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473441 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.024 local terms energy: -165.477067 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -573.565988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.565988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674839 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.003 local terms energy: -154.020808 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -571.771002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.994376 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.012 local terms energy: -149.464895 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -572.465001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831465 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.013 local terms energy: -158.908110 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.496 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -566.078654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.078654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404035 (E_RNA) where: Base-Base interactions energy: -418.732 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.001 local terms energy: -147.671352 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -558.535792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931292 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.069 local terms energy: -139.872412 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.940 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: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -547.141710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.141710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468624 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.003 local terms energy: -142.344322 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -541.693229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860028 (E_RNA) where: Base-Base interactions energy: -401.266 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.012 local terms energy: -140.581616 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -483.156641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.156641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.310614 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -134.414 Base-Backbone interact. energy: 0.985 local terms energy: -118.479223 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 4.154 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -603.722935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.722935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.966359 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.002 local terms energy: -168.312652 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -52.363 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -596.023775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.197604 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.000 local terms energy: -165.011023 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -591.381654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.381654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644312 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.001 local terms energy: -161.555078 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -577.633536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927180 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.001 local terms energy: -154.408934 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -575.272382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558081 (E_RNA) where: Base-Base interactions energy: -418.885 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.001 local terms energy: -156.672258 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -48.207 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -559.605635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079710 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.001 local terms energy: -144.439935 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -48.172 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: 198 Temperature: 1.200000 Total energy: -541.744982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.744982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.553755 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.046 local terms energy: -155.659149 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -554.311596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.311596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616029 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.007 local terms energy: -148.888503 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -547.556816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.790534 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.001 local terms energy: -136.800926 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -484.902852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.902852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.248787 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -138.744 Base-Backbone interact. energy: 3.467 local terms energy: -125.375939 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -607.589587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.589587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.754674 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.001 local terms energy: -167.536553 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -584.503045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.503045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.792017 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.001 local terms energy: -152.660933 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -592.448402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691073 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.001 local terms energy: -159.388638 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.715 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: 199 Temperature: 1.050000 Total energy: -588.708789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.708789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.932283 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.001 local terms energy: -151.884718 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -572.781491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075356 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.004 local terms energy: -154.226273 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -564.306097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.306097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.423126 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.017 local terms energy: -145.340526 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -43.799 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: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -563.197729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.197729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212158 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.006 local terms energy: -146.543249 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -554.703457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369498 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.007 local terms energy: -134.378375 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -549.429754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832514 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.002 local terms energy: -142.857612 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -468.772137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.772137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.007792 (E_RNA) where: Base-Base interactions energy: -336.354 where: short stacking energy: -126.799 Base-Backbone interact. energy: 0.136 local terms energy: -136.789807 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -607.473106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.473106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.698847 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.008 local terms energy: -172.824823 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -596.389585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533824 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.001 local terms energy: -164.030195 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -50.709 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -582.045995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326177 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.156 local terms energy: -156.988287 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -582.609422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.609422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.962133 (E_RNA) where: Base-Base interactions energy: -421.730 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.043 local terms energy: -161.189564 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.576 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -574.954528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.954528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.026408 (E_RNA) where: Base-Base interactions energy: -424.481 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.002 local terms energy: -150.543413 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -569.163931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.781968 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.000 local terms energy: -147.741309 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -564.237727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.237727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.277094 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.122 local terms energy: -155.475317 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -561.546492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.785989 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.001 local terms energy: -150.653492 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.512 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -554.285796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.285796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045642 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.018 local terms energy: -142.730134 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -468.860323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.860323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.053551 (E_RNA) where: Base-Base interactions energy: -353.845 where: short stacking energy: -125.722 Base-Backbone interact. energy: 0.042 local terms energy: -116.250727 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -34.985 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -605.661474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.889439 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.042 local terms energy: -169.128795 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.870 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -595.553903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786614 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.002 local terms energy: -162.320922 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -51.224 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -589.838242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.838242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467650 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.001 local terms energy: -170.825488 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -48.656 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -578.270757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458557 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.004 local terms energy: -152.528654 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -580.845860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.845860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146496 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.002 local terms energy: -161.679582 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -51.264 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: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -565.059341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441130 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.003 local terms energy: -143.327768 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.088 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -551.983413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.983413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558793 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.006 local terms energy: -137.475075 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -536.020058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.020058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.291877 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -146.266 Base-Backbone interact. energy: -0.348 local terms energy: -136.323815 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -46.248 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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -545.472601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.472601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.526998 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.001 local terms energy: -140.082595 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -46.099 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -469.311825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.311825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.253284 (E_RNA) where: Base-Base interactions energy: -341.817 where: short stacking energy: -124.962 Base-Backbone interact. energy: 0.513 local terms energy: -129.948954 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.769159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.769159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019263 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.004 local terms energy: -163.719068 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -592.687593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918358 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.333 local terms energy: -162.307580 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.866 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -588.090119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.090119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269136 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.003 local terms energy: -163.256740 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -587.636833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819296 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.010 local terms energy: -165.409531 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -569.012970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857576 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.002 local terms energy: -158.767240 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -565.577774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.577774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803385 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.002 local terms energy: -154.622329 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -565.258903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.258903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.503209 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.004 local terms energy: -156.919184 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.283 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -541.953416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.953416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363144 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.007 local terms energy: -132.565677 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -46.617 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -529.793099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.793099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.210026 (E_RNA) where: Base-Base interactions energy: -399.513 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.009 local terms energy: -130.687516 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -436.796374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.796374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.072002 (E_RNA) where: Base-Base interactions energy: -322.991 where: short stacking energy: -106.557 Base-Backbone interact. energy: 0.826 local terms energy: -116.906999 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -602.745115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.745115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.948680 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.001 local terms energy: -171.306181 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -603.423741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.423741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660022 (E_RNA) where: Base-Base interactions energy: -432.925 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.001 local terms energy: -170.734233 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -580.211173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.211173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488749 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.041 local terms energy: -152.504692 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -584.759546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469203 (E_RNA) where: Base-Base interactions energy: -425.939 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.787 local terms energy: -158.743397 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.524 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -572.193091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.193091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491390 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.002 local terms energy: -156.734615 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -566.892448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.892448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262230 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.001 local terms energy: -156.728987 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -553.741112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.741112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948153 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.001 local terms energy: -138.983464 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -554.445735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961130 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.002 local terms energy: -148.820464 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.597 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -533.903926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.903926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.189575 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.001 local terms energy: -138.696376 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -448.833929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.833929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.174353 (E_RNA) where: Base-Base interactions energy: -334.313 where: short stacking energy: -122.413 Base-Backbone interact. energy: 0.628 local terms energy: -121.489382 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.985 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -597.113523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.113523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244391 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.314 local terms energy: -164.259117 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.289 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: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.308020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.308020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549514 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.001 local terms energy: -171.277276 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.163 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: 204 Temperature: 1.000000 Total energy: -586.328446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501696 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -156.160116 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -585.399636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.399636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139626 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.002 local terms energy: -175.182695 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -577.166965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.397464 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.021 local terms energy: -156.880680 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.795909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938408 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.281 local terms energy: -142.816297 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -52.937 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: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -545.363790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.363790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.681297 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.004 local terms energy: -141.067703 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -559.463540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.463540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070251 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.001 local terms energy: -155.062879 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.784 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -543.896542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.896542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.233890 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.004 local terms energy: -142.354533 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -46.369 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -431.484345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.484345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.954883 (E_RNA) where: Base-Base interactions energy: -320.331 where: short stacking energy: -115.352 Base-Backbone interact. energy: 1.909 local terms energy: -118.532900 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -598.570513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.570513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.914339 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.002 local terms energy: -169.413865 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.263985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440105 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.576 local terms energy: -164.806759 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -50.485 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: 205 Temperature: 1.000000 Total energy: -597.618601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.836061 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.001 local terms energy: -156.841556 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -583.360632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310150 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.002 local terms energy: -156.781160 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -572.500533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.692826 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.001 local terms energy: -147.749222 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -565.339447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.339447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.553753 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.002 local terms energy: -154.599687 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -551.922597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.922597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662504 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.337 local terms energy: -149.190818 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -564.899412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.115833 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.005 local terms energy: -156.677820 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -539.223520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.684109 (E_RNA) where: Base-Base interactions energy: -399.456 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.167 local terms energy: -140.061263 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -428.331678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.331678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.649469 (E_RNA) where: Base-Base interactions energy: -322.817 where: short stacking energy: -117.514 Base-Backbone interact. energy: 1.214 local terms energy: -111.045931 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 4.318 (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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -600.972314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.972314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.078836 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.001 local terms energy: -161.729727 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -52.152 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -603.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148448 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.000 local terms energy: -163.745671 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -51.053 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -587.871189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160673 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.003 local terms energy: -158.802397 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.277 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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -585.539817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.925691 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.001 local terms energy: -160.005638 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -51.426 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -570.263292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.263292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577379 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.007 local terms energy: -147.309974 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.195 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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -566.325400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941224 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.001 local terms energy: -156.268491 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.268 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -561.708236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020077 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.006 local terms energy: -150.648493 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.126 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -572.647874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838689 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.001 local terms energy: -158.631683 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -536.301851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.301851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227978 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.003 local terms energy: -134.424936 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -430.595461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.595461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.274569 (E_RNA) where: Base-Base interactions energy: -329.089 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.664 local terms energy: -108.521285 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -599.764586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061354 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.008 local terms energy: -164.508588 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -598.289524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.479793 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.000 local terms energy: -160.386868 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -584.553121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.553121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931231 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.056 local terms energy: -157.623040 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -588.593578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.332810 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.000 local terms energy: -156.294496 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -48.968 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -581.976190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.205321 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.001 local terms energy: -155.254130 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -571.687540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198282 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.002 local terms energy: -157.512280 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -560.755980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.993181 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.001 local terms energy: -133.872415 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -544.958656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.958656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.395724 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.008 local terms energy: -142.812967 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -49.542 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -551.114882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.114882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516587 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.013 local terms energy: -140.962286 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -449.699867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.699867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.891723 (E_RNA) where: Base-Base interactions energy: -333.643 where: short stacking energy: -120.108 Base-Backbone interact. energy: 0.215 local terms energy: -118.464051 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -35.562 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: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -610.129908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.129908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.262009 (E_RNA) where: Base-Base interactions energy: -444.538 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.002 local terms energy: -165.722074 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -53.711 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -591.071800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.071800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344014 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.000 local terms energy: -165.279368 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -589.666438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.850712 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.044 local terms energy: -157.451763 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -581.036978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.366595 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.000 local terms energy: -153.941359 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -574.794984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251206 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.000 local terms energy: -150.468485 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.299 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: 208 Temperature: 1.150000 Total energy: -570.021949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.021949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298624 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.001 local terms energy: -158.935333 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -567.028586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509784 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.001 local terms energy: -158.680744 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.648 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -553.991918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.991918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.687814 (E_RNA) where: Base-Base interactions energy: -406.914 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.002 local terms energy: -147.771253 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.991 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -436.929281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.929281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.630303 (E_RNA) where: Base-Base interactions energy: -326.711 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.887 local terms energy: -119.032179 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -531.091064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.091064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.386425 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.005 local terms energy: -139.291452 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -606.018144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.125050 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.003 local terms energy: -165.254841 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -52.950 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: 209 Temperature: 0.950000 Total energy: -594.583018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.583018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875702 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.011 local terms energy: -157.958936 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -584.159469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453100 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.046 local terms energy: -156.002613 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.766548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.946251 (E_RNA) where: Base-Base interactions energy: -424.821 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.633 local terms energy: -161.492124 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.183 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -577.576701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.051335 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.598184 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -560.638442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.638442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952891 (E_RNA) where: Base-Base interactions energy: -415.514 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.005 local terms energy: -145.433850 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -560.295741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.295741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.817646 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.290 local terms energy: -139.572637 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -440.347472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.347472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.371581 (E_RNA) where: Base-Base interactions energy: -330.081 where: short stacking energy: -114.299 Base-Backbone interact. energy: 0.303 local terms energy: -113.593849 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 3.024 (S_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: 209 Temperature: 1.300000 Total energy: -539.509383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.509383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965249 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.067 local terms energy: -146.723969 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -45.481 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -533.365039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.365039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.199015 (E_RNA) where: Base-Base interactions energy: -393.706 where: short stacking energy: -145.963 Base-Backbone interact. energy: 1.479 local terms energy: -141.971389 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -600.238804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418411 (E_RNA) where: Base-Base interactions energy: -435.945 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.000 local terms energy: -164.472660 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -595.574809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863436 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.240 local terms energy: -158.223470 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -595.072187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.481821 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.000 local terms energy: -160.045149 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -52.538 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: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -578.036950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229612 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.005 local terms energy: -155.797880 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -574.785426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.785426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153770 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.004 local terms energy: -157.016818 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -52.465 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -574.578182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.052352 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.015 local terms energy: -150.848230 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -50.009 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -567.124164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.852712 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.001 local terms energy: -149.494844 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -50.667 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: 210 Temperature: 1.250000 Total energy: -435.560623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.560623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.667522 (E_RNA) where: Base-Base interactions energy: -319.017 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.080 local terms energy: -121.570135 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -537.659397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.659397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.406125 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.029 local terms energy: -136.083225 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -531.540237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.540237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.165655 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.014 local terms energy: -145.213912 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.471214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795419 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.000 local terms energy: -176.041596 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -600.163609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246628 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.156 local terms energy: -167.539193 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -597.705266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.919255 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.241 local terms energy: -172.433345 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.045 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -586.262273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449692 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.013 local terms energy: -152.122662 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -558.108635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375407 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.001 local terms energy: -153.204776 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -569.517505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.884634 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.002 local terms energy: -144.555171 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -547.509432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.509432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.717785 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.043 local terms energy: -140.102626 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -48.916 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -543.308871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.308871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.518843 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.063 local terms energy: -147.102813 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -425.246867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.246867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.678027 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -114.692 Base-Backbone interact. energy: -0.275 local terms energy: -118.212503 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 6.431 (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: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -531.825817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.825817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.225366 (E_RNA) where: Base-Base interactions energy: -381.301 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.003 local terms energy: -150.992384 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -601.947437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050374 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.122 local terms energy: -164.881348 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.115 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -599.538983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661144 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.002 local terms energy: -165.219737 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -590.870033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016217 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -161.003340 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -52.192 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: 212 Temperature: 1.050000 Total energy: -580.805840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.805840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.234570 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.215025 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -570.206924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451290 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.001 local terms energy: -147.576436 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -553.886842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.886842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149518 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.285 local terms energy: -143.524257 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -558.016821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166156 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.047 local terms energy: -147.991826 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -554.012811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.012811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326863 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.124 local terms energy: -150.987811 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -518.177097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.177097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.861949 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.005 local terms energy: -133.422007 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -413.982595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.982595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.638743 (E_RNA) where: Base-Base interactions energy: -289.717 where: short stacking energy: -107.982 Base-Backbone interact. energy: -1.458 local terms energy: -127.463696 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 4.656 (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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -603.277436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.370127 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.000 local terms energy: -165.974082 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.484724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534675 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.162 local terms energy: -168.942330 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -582.000086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.327077 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.042 local terms energy: -157.742185 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -47.591 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -587.689694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.946898 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.004 local terms energy: -158.818843 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -52.074 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -561.456490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.720565 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.037 local terms energy: -142.823587 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.014 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -553.759932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.759932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.360883 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.239 local terms energy: -142.703748 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -563.843644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.843644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164899 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.158 local terms energy: -151.587338 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -545.372528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.372528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.746987 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.001 local terms energy: -150.975052 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -544.867805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.867805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.210005 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.011 local terms energy: -138.724905 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -372.316162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.316162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.883418 (E_RNA) where: Base-Base interactions energy: -282.233 where: short stacking energy: -100.896 Base-Backbone interact. energy: -0.140 local terms energy: -97.510982 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -600.604422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847123 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.000 local terms energy: -169.210251 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -51.331 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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -595.074751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.074751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442174 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.002 local terms energy: -167.076432 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -593.225373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.463551 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.001 local terms energy: -158.565503 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.475 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -580.758112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.758112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029175 (E_RNA) where: Base-Base interactions energy: -424.111 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.002 local terms energy: -156.915438 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -50.243 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -562.480632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.480632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.824495 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.002 local terms energy: -139.322899 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.286 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: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -575.290161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451013 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.001 local terms energy: -144.083736 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -47.748 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -559.568183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.959461 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.003 local terms energy: -154.099156 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -547.346855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557256 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.014 local terms energy: -147.607386 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -550.294859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821585 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.159 local terms energy: -142.457688 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -399.465109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.465109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.810896 (E_RNA) where: Base-Base interactions energy: -298.456 where: short stacking energy: -111.879 Base-Backbone interact. energy: 2.346 local terms energy: -107.700191 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -604.849097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.849097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403970 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.001 local terms energy: -164.939414 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -598.551522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.885835 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.010 local terms energy: -163.638867 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -589.942035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.942035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224312 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.042 local terms energy: -160.658827 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -590.951463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.951463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052593 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.004 local terms energy: -155.629376 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -579.242904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.242904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438614 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.009 local terms energy: -148.517599 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -564.590520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.590520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.688788 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.003 local terms energy: -146.833756 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.634 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: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -557.039712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.530115 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.022 local terms energy: -146.562684 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -548.743651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.259828 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.001 local terms energy: -143.491553 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -542.992245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.992245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672937 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.057 local terms energy: -145.546799 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -392.277679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.277679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453599 (E_RNA) where: Base-Base interactions energy: -282.847 where: short stacking energy: -103.296 Base-Backbone interact. energy: 1.755 local terms energy: -123.361480 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 12.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -600.342389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601256 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -162.486499 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -600.122744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.415083 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.006 local terms energy: -163.841073 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -53.057 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -594.410517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.536910 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.001 local terms energy: -164.501331 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -581.817292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.303207 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.013 local terms energy: -159.874717 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -576.510934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881380 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.575 local terms energy: -156.293976 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.564 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: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -556.382464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.382464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549632 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.307 local terms energy: -147.615407 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -551.551640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.694131 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.004 local terms energy: -138.310880 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -552.156415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.156415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.516665 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.006 local terms energy: -143.635639 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -515.808545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.808545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463913 (E_RNA) where: Base-Base interactions energy: -389.721 where: short stacking energy: -146.604 Base-Backbone interact. energy: -0.062 local terms energy: -127.680951 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -365.997626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.997626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.972825 (E_RNA) where: Base-Base interactions energy: -264.622 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.165 local terms energy: -110.186322 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 8.975 (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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -605.450867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.453527 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.000 local terms energy: -162.548296 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -52.006 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -598.390455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594533 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.042 local terms energy: -165.780450 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -598.311884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633603 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.041 local terms energy: -170.356861 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -574.472632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695698 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.001 local terms energy: -156.993497 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -563.305759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.500738 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.004 local terms energy: -144.574466 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.248 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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -559.591431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.591431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748622 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.002 local terms energy: -146.857529 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -550.988763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.988763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.573846 (E_RNA) where: Base-Base interactions energy: -402.178 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.003 local terms energy: -149.392774 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -45.619 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -564.078044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.078044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.413201 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.000 local terms energy: -151.912044 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -48.955 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -545.653924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.653924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.499208 (E_RNA) where: Base-Base interactions energy: -395.146 where: short stacking energy: -151.163 Base-Backbone interact. energy: 0.675 local terms energy: -152.182626 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -298.992693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.992693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.746883 (E_RNA) where: Base-Base interactions energy: -202.250 where: short stacking energy: -84.553 Base-Backbone interact. energy: -1.795 local terms energy: -113.701867 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 18.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -603.744169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.858079 (E_RNA) where: Base-Base interactions energy: -447.853 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.002 local terms energy: -156.003350 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.747 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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -598.485283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.485283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789701 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -165.107 Base-Backbone interact. energy: 2.636 local terms energy: -167.119575 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -51.977 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -588.809942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920880 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.041 local terms energy: -154.892377 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -580.780661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.022414 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.163 local terms energy: -158.774821 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.382 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -572.068765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289543 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.000 local terms energy: -154.855636 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -569.613084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.613084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080963 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.126 local terms energy: -159.107490 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -565.375147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.927079 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.002 local terms energy: -140.402791 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.540 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -541.729935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.729935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.141325 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.003 local terms energy: -140.542102 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -552.355374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.581564 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -156.780 Base-Backbone interact. energy: 0.983 local terms energy: -151.145430 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.326 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: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -372.516351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.516351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.037469 (E_RNA) where: Base-Base interactions energy: -276.940 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.195 local terms energy: -113.901739 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 18.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -602.593017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.593017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.862578 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.612 local terms energy: -162.137161 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.356 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: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -601.141774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225454 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.006 local terms energy: -166.050006 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -588.716969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980285 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.043 local terms energy: -158.153506 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -571.408554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693516 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.008 local terms energy: -155.484714 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -582.923132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.923132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380150 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.001 local terms energy: -160.466069 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -561.644952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.909074 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.164 local terms energy: -140.335662 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -47.426 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: 219 Temperature: 1.200000 Total energy: -562.668075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.668075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288055 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.079 local terms energy: -149.369321 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.311 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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -555.486467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.377977 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.004 local terms energy: -157.460751 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -537.136366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515507 (E_RNA) where: Base-Base interactions energy: -384.608 where: short stacking energy: -143.761 Base-Backbone interact. energy: 0.481 local terms energy: -153.389207 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -406.300574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.300574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.031780 (E_RNA) where: Base-Base interactions energy: -302.629 where: short stacking energy: -95.444 Base-Backbone interact. energy: 1.303 local terms energy: -106.706159 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -593.184298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.184298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.569720 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -168.655 Base-Backbone interact. energy: 0.036 local terms energy: -160.427405 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -46.603 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.031678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291832 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.000 local terms energy: -163.709119 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -587.292343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.292343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631166 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.001 local terms energy: -156.591614 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -592.343295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.343295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754795 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.045 local terms energy: -161.777512 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.689 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -564.626439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.626439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882422 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.280 local terms energy: -159.915532 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -558.658929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.658929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243318 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.003 local terms energy: -156.238381 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -567.410622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.410622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695752 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.001 local terms energy: -149.271127 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -550.685947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.781366 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.019 local terms energy: -143.382375 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -535.868098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.868098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.052501 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.138 local terms energy: -135.107903 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -415.579263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.579263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.161001 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -120.912 Base-Backbone interact. energy: 11.155 local terms energy: -110.515295 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -590.103737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221339 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.006 local terms energy: -156.463036 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -592.900674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312190 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.001 local terms energy: -158.700787 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -587.870512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291459 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.007 local terms energy: -161.954329 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -574.310151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.310151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401584 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -160.939 Base-Backbone interact. energy: 0.544 local terms energy: -148.815672 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -580.428125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.428125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.731881 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -162.374460 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -562.065576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.065576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531105 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.197 local terms energy: -149.867201 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -565.617929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.878255 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.001 local terms energy: -147.038100 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -537.899916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.899916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.036840 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.004 local terms energy: -132.756611 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -45.960 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: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -561.912728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216470 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.010 local terms energy: -147.909806 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -49.733 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: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -436.964087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.964087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.618280 (E_RNA) where: Base-Base interactions energy: -319.808 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.916 local terms energy: -124.894614 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 8.654 (S_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: 222 Temperature: 0.900000 Total energy: -599.441906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.568619 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.157 local terms energy: -173.285252 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -594.767898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859362 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.000 local terms energy: -155.737487 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -590.270442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540542 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.006 local terms energy: -154.189437 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -580.586580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.139711 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.005 local terms energy: -153.281689 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -580.550080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.550080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748366 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -147.759401 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -554.228410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.049827 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.004 local terms energy: -151.684620 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -571.036824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663279 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.204295 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.290 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: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -524.769303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.769303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.047322 (E_RNA) where: Base-Base interactions energy: -395.348 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.008 local terms energy: -130.602862 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -551.228065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.228065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.501369 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.008 local terms energy: -143.600244 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -448.902111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.902111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.879121 (E_RNA) where: Base-Base interactions energy: -349.434 where: short stacking energy: -131.370 Base-Backbone interact. energy: 1.821 local terms energy: -104.266457 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -10.220 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -601.118525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.118525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.410759 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.163 local terms energy: -166.685605 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.251 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: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -607.127907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.274900 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.000 local terms energy: -166.158867 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -583.432124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.432124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822814 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.003 local terms energy: -161.513332 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -581.461927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609699 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.000 local terms energy: -157.200282 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -47.573 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -571.787918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854282 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.001 local terms energy: -143.750406 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.590 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: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -571.226644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906886 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.280 local terms energy: -149.385853 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -571.817443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134924 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.005 local terms energy: -160.127693 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -557.244558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803058 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.373 local terms energy: -140.073089 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -535.056171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.679378 (E_RNA) where: Base-Base interactions energy: -394.300 where: short stacking energy: -150.787 Base-Backbone interact. energy: 0.044 local terms energy: -141.654570 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -462.381298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.381298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.774146 (E_RNA) where: Base-Base interactions energy: -353.625 where: short stacking energy: -120.590 Base-Backbone interact. energy: 2.577 local terms energy: -112.726857 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -599.042992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246271 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.281 local terms energy: -158.548640 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.439 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -603.892090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429397 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.001 local terms energy: -170.231309 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -590.025145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.025145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698816 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.004 local terms energy: -162.705769 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -577.322059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.322059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612028 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.007 local terms energy: -154.941209 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -578.514034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.514034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.710372 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.006 local terms energy: -160.307185 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -558.389175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903977 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.010 local terms energy: -143.662588 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -562.779717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123125 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.000 local terms energy: -141.081630 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -544.936846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.936846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093875 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.001 local terms energy: -137.489830 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -561.580260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.580260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.840344 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.042 local terms energy: -142.368742 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -493.743302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.743302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.365773 (E_RNA) where: Base-Base interactions energy: -364.128 where: short stacking energy: -139.695 Base-Backbone interact. energy: -0.354 local terms energy: -130.883443 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -596.568437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.568437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738991 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.005 local terms energy: -162.365663 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -593.755150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.755150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798400 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.001 local terms energy: -162.925089 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -583.501101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735161 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.001 local terms energy: -157.335629 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -577.608521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.608521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799993 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.002 local terms energy: -145.677748 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -575.795519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.795519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.937919 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.001 local terms energy: -160.670490 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -575.546587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.910512 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.002 local terms energy: -154.318327 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -558.866155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.866155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040217 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.041 local terms energy: -131.134294 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -548.261478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.885223 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.024 local terms energy: -142.346172 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -548.713857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.713857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.883545 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.001 local terms energy: -144.752466 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -488.475749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.475749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.963511 (E_RNA) where: Base-Base interactions energy: -359.909 where: short stacking energy: -133.536 Base-Backbone interact. energy: 0.145 local terms energy: -130.199490 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -599.115887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408217 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.001 local terms energy: -162.689729 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -597.613368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.613368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281489 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.001 local terms energy: -169.622273 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.915 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.550504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813591 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.006 local terms energy: -163.883915 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -578.826272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424232 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.211 local terms energy: -152.515514 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -578.866628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.866628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947404 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.125 local terms energy: -155.914115 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.300 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: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -578.397709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.397709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.744121 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.007 local terms energy: -159.582482 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -549.018001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.163297 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.024 local terms energy: -130.243782 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -47.712 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -533.281033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.281033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.584601 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.035 local terms energy: -132.847707 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -541.880895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.173284 (E_RNA) where: Base-Base interactions energy: -398.694 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.001 local terms energy: -143.508137 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -475.784752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.784752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.250629 (E_RNA) where: Base-Base interactions energy: -358.394 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.186 local terms energy: -121.670908 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -604.853112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.112214 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.005 local terms energy: -169.411463 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -600.339833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.339833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.649078 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.003 local terms energy: -161.449133 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -577.238482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.238482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.573290 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.613 local terms energy: -157.262034 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -584.540147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.540147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922077 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.002 local terms energy: -159.395165 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.951 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -579.691028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.691028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.836982 (E_RNA) where: Base-Base interactions energy: -423.161 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.003 local terms energy: -156.843869 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.146 (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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -562.575922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.810085 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -154.576 Base-Backbone interact. energy: 0.294 local terms energy: -147.958114 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -50.088 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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -566.455572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610630 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.298 local terms energy: -155.528069 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -542.404141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.404141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.051216 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -154.649 Base-Backbone interact. energy: 0.305 local terms energy: -149.538065 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -514.193644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.193644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627776 (E_RNA) where: Base-Base interactions energy: -383.043 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.158 local terms energy: -131.779712 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -450.468802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.468802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.381575 (E_RNA) where: Base-Base interactions energy: -333.523 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.098 local terms energy: -120.760572 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -600.715402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.006218 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.007 local terms energy: -161.724435 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -605.003399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.003399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.049006 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.005 local terms energy: -163.938074 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -590.072341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.072341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374718 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.001 local terms energy: -164.837389 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -573.886408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.886408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368907 (E_RNA) where: Base-Base interactions energy: -430.653 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.001 local terms energy: -144.200650 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -574.110668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420481 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.004 local terms energy: -140.110613 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -556.706146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.035804 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.282 local terms energy: -139.655497 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -45.849 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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -563.016821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680512 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.000 local terms energy: -159.760085 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -556.781871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.019806 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.003 local terms energy: -149.556071 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -50.527 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -468.239210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.239210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.711963 (E_RNA) where: Base-Base interactions energy: -351.048 where: short stacking energy: -132.217 Base-Backbone interact. energy: 3.951 local terms energy: -125.614854 where: bonds (distance) C4'-P energy: -7.830 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 4.473 (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: 228 Temperature: 1.350000 Total energy: -525.787443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.787443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.472288 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.790 local terms energy: -132.039977 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -602.262465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398420 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.002 local terms energy: -163.343131 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -49.262 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -598.249436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.249436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.327955 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.001 local terms energy: -165.348008 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -585.689035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107691 (E_RNA) where: Base-Base interactions energy: -420.004 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.002 local terms energy: -166.102457 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -571.873242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238737 (E_RNA) where: Base-Base interactions energy: -427.521 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.051 local terms energy: -145.935763 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -558.443409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.443409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225688 (E_RNA) where: Base-Base interactions energy: -410.905 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.001 local terms energy: -148.319044 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -47.671 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -557.769082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508563 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.058 local terms energy: -155.827390 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -550.296137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515296 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.003 local terms energy: -148.044152 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -553.049034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.049034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410313 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.003 local terms energy: -141.907879 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -473.807398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.559165 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -123.272 Base-Backbone interact. energy: 1.584 local terms energy: -132.473501 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -516.359973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.359973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.315438 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -137.473 Base-Backbone interact. energy: -0.041 local terms energy: -141.168087 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -612.391903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.391903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.677236 (E_RNA) where: Base-Base interactions energy: -442.972 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.001 local terms energy: -169.704266 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -51.168 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -594.445852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.598052 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.299 local terms energy: -160.800401 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.152 (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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -580.316233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444853 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.006 local terms energy: -152.759575 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.567 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: 230 Temperature: 1.050000 Total energy: -581.154852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.154852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576467 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.000 local terms energy: -156.724500 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -575.110226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248672 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.003 local terms energy: -160.558529 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.254 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -555.930292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.930292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.004089 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.007 local terms energy: -135.540406 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -48.220 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -549.597440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.597440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.229447 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.414 local terms energy: -152.778445 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -550.760448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.236444 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.001 local terms energy: -143.121144 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -542.191373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.191373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.932463 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.002 local terms energy: -145.345113 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -466.824344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.824344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.773008 (E_RNA) where: Base-Base interactions energy: -343.080 where: short stacking energy: -124.253 Base-Backbone interact. energy: 0.297 local terms energy: -125.989675 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -614.265719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.265719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.293260 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.003 local terms energy: -170.691178 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -582.891909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.891909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959675 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.006 local terms energy: -151.154622 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -592.025906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233964 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.293 local terms energy: -160.745414 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.488 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -572.949368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.949368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127944 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.165 local terms energy: -151.055250 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -568.752140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.752140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800390 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.003 local terms energy: -163.089542 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -49.695 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -561.844288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.844288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086637 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.003 local terms energy: -138.956280 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -47.635 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -560.752309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.752309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972318 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.001 local terms energy: -152.522855 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -560.748979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.748979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999132 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.006 local terms energy: -135.347853 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -552.820809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237647 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.000 local terms energy: -138.291979 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -451.888551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.888551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.174209 (E_RNA) where: Base-Base interactions energy: -353.724 where: short stacking energy: -131.043 Base-Backbone interact. energy: -0.380 local terms energy: -100.070908 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -600.953818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.070010 (E_RNA) where: Base-Base interactions energy: -439.990 where: short stacking energy: -167.765 Base-Backbone interact. energy: 1.112 local terms energy: -162.191745 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -51.137 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -589.127854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513241 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.044 local terms energy: -157.130127 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -593.560465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747095 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.004 local terms energy: -163.645199 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.508 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -570.091863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.526987 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.002 local terms energy: -136.158210 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -571.570365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813686 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.125 local terms energy: -148.344995 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.332 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: 232 Temperature: 1.150000 Total energy: -571.570779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293239 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.007 local terms energy: -150.200698 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.069 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -547.908225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439830 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.005 local terms energy: -132.684790 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -536.252428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.252428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665731 (E_RNA) where: Base-Base interactions energy: -390.423 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.000 local terms energy: -146.242778 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -552.068560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.618018 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.333 local terms energy: -150.318857 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -439.941055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.941055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.424788 (E_RNA) where: Base-Base interactions energy: -330.000 where: short stacking energy: -120.757 Base-Backbone interact. energy: -1.115 local terms energy: -112.310564 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -605.965353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.965353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043061 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -170.559242 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -595.076699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.076699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370821 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.004 local terms energy: -170.687683 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -580.019721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.080587 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.005 local terms energy: -148.282927 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -587.188576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499469 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.575 local terms energy: -159.204706 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.718 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: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -568.124268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263004 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.000 local terms energy: -156.254599 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -560.381971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.381971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.748206 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.011 local terms energy: -148.638566 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -561.526935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.526935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679229 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.043 local terms energy: -159.929123 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -47.897 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: 233 Temperature: 1.250000 Total energy: -560.862035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.862035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025132 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.001 local terms energy: -149.838515 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -533.349387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.349387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.561084 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.054 local terms energy: -121.578856 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -450.714553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.739035 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.956 local terms energy: -113.551433 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -592.703552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.908134 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.002 local terms energy: -170.664941 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.289060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.439360 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.042 local terms energy: -164.368642 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -594.179805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454734 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.000 local terms energy: -164.388725 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -51.483 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -574.861004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129007 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.007 local terms energy: -151.594732 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -571.038264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505634 (E_RNA) where: Base-Base interactions energy: -421.547 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.001 local terms energy: -150.224426 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -557.432393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.432393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576920 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.041 local terms energy: -140.702338 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -568.060031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362680 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.316 local terms energy: -147.958097 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -550.890605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160143 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.001 local terms energy: -145.965747 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -529.178084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.178084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.741285 (E_RNA) where: Base-Base interactions energy: -398.549 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.436 local terms energy: -131.119048 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -434.634974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.634974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.353387 (E_RNA) where: Base-Base interactions energy: -320.602 where: short stacking energy: -116.425 Base-Backbone interact. energy: 0.249 local terms energy: -117.000464 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -598.462279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.462279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.603053 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.001 local terms energy: -164.946497 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -599.503345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832190 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.002 local terms energy: -163.871118 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.507 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -584.334194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.334194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626581 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.291 local terms energy: -153.907777 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -51.098 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -578.458564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730434 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.001 local terms energy: -155.621608 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -571.612458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.612458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791996 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.004 local terms energy: -141.582374 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -564.913340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.258578 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.254 local terms energy: -152.677327 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -559.670359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.670359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861448 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.010 local terms energy: -148.769858 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -555.947708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.455083 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.011 local terms energy: -145.796368 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -46.260 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: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -556.688578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.688578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428824 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.002 local terms energy: -147.380882 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -444.816116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.816116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.251507 (E_RNA) where: Base-Base interactions energy: -324.391 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.664 local terms energy: -126.197419 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -597.529701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.708106 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.000 local terms energy: -165.123380 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -596.155396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.548425 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.003 local terms energy: -163.715313 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -582.474778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556414 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.012 local terms energy: -154.229903 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.938 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -578.731159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.731159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997457 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.001 local terms energy: -149.447369 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -571.002967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295386 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.176 local terms energy: -149.071956 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -568.465712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843864 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.003 local terms energy: -153.945207 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -564.626674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.626674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043651 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.125 local terms energy: -157.029299 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.502 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: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -557.860876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.860876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520877 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.122 local terms energy: -147.890610 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -46.357 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -540.318681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.318681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.887745 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -159.636 Base-Backbone interact. energy: 0.304 local terms energy: -132.509984 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -460.987629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.987629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.723017 (E_RNA) where: Base-Base interactions energy: -341.367 where: short stacking energy: -122.238 Base-Backbone interact. energy: -0.247 local terms energy: -123.109202 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -598.879704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.879704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434718 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.302 local terms energy: -167.273756 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -596.260460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.260460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.513747 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.001 local terms energy: -161.981683 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -583.633972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.633972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891680 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.126 local terms energy: -156.888979 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -576.312989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055566 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.108 local terms energy: -155.086740 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -49.743 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -568.899111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.899111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769665 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.061 local terms energy: -158.235923 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.947 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -571.471874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.471874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695684 (E_RNA) where: Base-Base interactions energy: -415.015 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.001 local terms energy: -156.680064 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -559.689491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758400 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.010 local terms energy: -153.836680 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -546.308752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754910 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -149.285 Base-Backbone interact. energy: 1.380 local terms energy: -142.727801 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -549.914325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.914325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404549 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.005 local terms energy: -148.997418 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -455.622142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.622142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.244829 (E_RNA) where: Base-Base interactions energy: -335.120 where: short stacking energy: -125.608 Base-Backbone interact. energy: -0.342 local terms energy: -124.783169 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -595.966859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.966859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365027 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.004 local terms energy: -167.307621 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.186 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -598.963964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.963964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173547 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.043 local terms energy: -167.828464 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -598.594311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.872841 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.044 local terms energy: -158.002130 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -565.180315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.180315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482365 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.241 local terms energy: -156.229409 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -572.510059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.139374 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.001 local terms energy: -147.417710 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -583.566813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092237 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.005 local terms energy: -159.416416 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -551.853881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.072227 (E_RNA) where: Base-Base interactions energy: -403.596 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.111 local terms energy: -148.365440 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -48.509 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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -558.743525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.743525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988295 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.001 local terms energy: -144.322030 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -544.451593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.451593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.981648 (E_RNA) where: Base-Base interactions energy: -400.452 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.001 local terms energy: -144.528249 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -469.384107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.384107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.278170 (E_RNA) where: Base-Base interactions energy: -354.386 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.651 local terms energy: -116.240952 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -600.716388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.716388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059992 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.001 local terms energy: -167.824298 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -591.226982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.745741 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.010 local terms energy: -168.738009 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.971 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: 239 Temperature: 1.000000 Total energy: -604.933653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.933653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.177345 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.001 local terms energy: -167.566117 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -580.798157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870112 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.002 local terms energy: -154.141114 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -564.973964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593359 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.018 local terms energy: -143.770674 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -565.742379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.024080 (E_RNA) where: Base-Base interactions energy: -426.940 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.002 local terms energy: -139.082155 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.178 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -569.004906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.004906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105270 (E_RNA) where: Base-Base interactions energy: -435.843 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.002 local terms energy: -133.260563 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.819 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: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -550.297159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.738548 (E_RNA) where: Base-Base interactions energy: -389.462 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.293 local terms energy: -162.376237 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -541.987202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.987202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073329 (E_RNA) where: Base-Base interactions energy: -394.925 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.599 local terms energy: -146.549326 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -45.616 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -463.565124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.565124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.998825 (E_RNA) where: Base-Base interactions energy: -336.917 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.238 local terms energy: -130.843511 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -598.403601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627182 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.000 local terms energy: -165.372800 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -589.923309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098565 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.009 local terms energy: -160.403193 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.353162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.353162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538814 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.002 local terms energy: -157.850035 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -585.473453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770136 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.007 local terms energy: -155.490805 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -51.885 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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -586.494826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.494826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.966557 (E_RNA) where: Base-Base interactions energy: -430.511 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.043 local terms energy: -156.412893 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -544.380840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622262 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.026 local terms energy: -134.439493 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -562.375856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.375856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989770 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.017 local terms energy: -153.441122 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -564.387048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.387048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689609 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.010 local terms energy: -156.355246 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -551.266667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.751525 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.004 local terms energy: -141.878143 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -47.589 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -437.135805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.135805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.469108 (E_RNA) where: Base-Base interactions energy: -330.227 where: short stacking energy: -126.819 Base-Backbone interact. energy: 0.228 local terms energy: -110.470139 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -604.194897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477954 (E_RNA) where: Base-Base interactions energy: -435.369 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.003 local terms energy: -169.105916 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -602.493388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.493388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580847 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.000 local terms energy: -161.147571 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -590.255205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826276 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.167 local terms energy: -166.439191 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -580.630099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.630099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.973614 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.123 local terms energy: -154.874282 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -577.086175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.086175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.520197 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.001 local terms energy: -158.080866 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -578.614703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086965 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.146 local terms energy: -155.686108 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -559.204364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358947 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.029 local terms energy: -152.653276 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -560.027538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849222 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.176 local terms energy: -152.588708 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -533.051074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.051074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.397476 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.052 local terms energy: -135.126538 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -43.650 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -431.362798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.362798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.498578 (E_RNA) where: Base-Base interactions energy: -308.349 where: short stacking energy: -112.543 Base-Backbone interact. energy: 0.422 local terms energy: -130.570761 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -607.810326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.810326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.932457 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.004 local terms energy: -171.368856 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -613.195245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.195245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.320659 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -176.361 Base-Backbone interact. energy: -0.000 local terms energy: -166.804341 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -50.750 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -588.019958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.236639 (E_RNA) where: Base-Base interactions energy: -434.797 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.001 local terms energy: -153.438212 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -584.392149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.392149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588900 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.001 local terms energy: -161.352314 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -571.916079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.916079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229611 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.643 local terms energy: -155.783882 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -50.566 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -576.286447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.286447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505807 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.002 local terms energy: -158.198252 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.967 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -561.107643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.107643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432408 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -161.310 Base-Backbone interact. energy: 1.406 local terms energy: -154.909626 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -541.782181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.782181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.903181 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -154.984 Base-Backbone interact. energy: 0.074 local terms energy: -136.215953 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -549.199819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.199819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.345223 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.005 local terms energy: -144.567938 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.663 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -440.343368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.343368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.333299 (E_RNA) where: Base-Base interactions energy: -322.527 where: short stacking energy: -122.204 Base-Backbone interact. energy: -0.561 local terms energy: -120.245395 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -603.846099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155791 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.001 local terms energy: -169.765840 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.686 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -595.693478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848425 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -165.942 Base-Backbone interact. energy: 2.331 local terms energy: -161.855463 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -592.384075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441591 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.008 local terms energy: -156.595654 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -50.595 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -584.401857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.009820 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.005 local terms energy: -164.761594 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -576.844745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.143380 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.001 local terms energy: -156.274912 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -577.796655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.796655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027476 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.211 local terms energy: -158.754111 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -550.603888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.603888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.727934 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -153.519 Base-Backbone interact. energy: 0.889 local terms energy: -137.457511 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -565.132026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.652505 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.013 local terms energy: -152.800596 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.347 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: 243 Temperature: 1.300000 Total energy: -549.706678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.706678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830583 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -148.511 Base-Backbone interact. energy: 0.125 local terms energy: -148.533763 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -456.126357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.126357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.413912 (E_RNA) where: Base-Base interactions energy: -361.351 where: short stacking energy: -136.622 Base-Backbone interact. energy: 0.299 local terms energy: -96.362338 where: bonds (distance) C4'-P energy: -6.802 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.030534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.030534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.245712 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.001 local terms energy: -170.909599 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -595.386974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770443 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.003 local terms energy: -165.912069 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -600.171931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292834 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -168.821869 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -52.660 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -583.729716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.507896 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.003 local terms energy: -160.122795 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -567.942348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.942348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031407 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.047 local terms energy: -147.856112 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -566.210375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451086 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.042 local terms energy: -146.919666 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -554.079940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.394336 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.018 local terms energy: -141.020327 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -539.355612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.355612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989724 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.040 local terms energy: -139.872262 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -548.715081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036042 (E_RNA) where: Base-Base interactions energy: -411.229 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.051 local terms energy: -137.756030 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -459.123388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.123388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.231810 (E_RNA) where: Base-Base interactions energy: -331.266 where: short stacking energy: -119.780 Base-Backbone interact. energy: -0.424 local terms energy: -134.542682 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -603.385311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.385311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942524 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.001 local terms energy: -170.084356 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.109 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -595.831203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.831203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.862685 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.002 local terms energy: -158.919870 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -589.349546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669057 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.326 local terms energy: -160.780856 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.411 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -579.113095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298916 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.263 local terms energy: -158.076989 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.270 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -575.106004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472038 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.001 local terms energy: -156.149313 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -567.676315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124750 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.001 local terms energy: -149.645165 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -555.247366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.247366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.444307 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -161.420 Base-Backbone interact. energy: 3.103 local terms energy: -149.102210 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -541.720936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089274 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.280 local terms energy: -129.909439 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.073 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -556.009981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295583 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.010 local terms energy: -149.144586 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -445.350352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.350352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.496969 (E_RNA) where: Base-Base interactions energy: -326.011 where: short stacking energy: -118.016 Base-Backbone interact. energy: 0.146 local terms energy: -121.631537 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -601.450346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.450346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.783049 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.239 local terms energy: -168.235221 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -602.643379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815588 (E_RNA) where: Base-Base interactions energy: -431.397 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.001 local terms energy: -172.644930 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -590.287193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683092 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.006 local terms energy: -164.281646 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -580.011139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.011139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115902 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.001 local terms energy: -156.466243 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.597 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -572.213881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249249 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.004 local terms energy: -146.355587 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.895 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -567.979704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799539 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.005 local terms energy: -158.929122 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.224 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -541.415125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.415125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.875070 (E_RNA) where: Base-Base interactions energy: -401.650 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.002 local terms energy: -140.223685 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.418 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -548.389325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.389325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.752727 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.008 local terms energy: -143.138507 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -550.211179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712238 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.008 local terms energy: -137.012799 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -50.040 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: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -448.669261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.669261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.758661 (E_RNA) where: Base-Base interactions energy: -339.203 where: short stacking energy: -123.381 Base-Backbone interact. energy: 0.077 local terms energy: -113.632850 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -604.173295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.173295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346653 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.001 local terms energy: -164.013049 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.209 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -588.440961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552520 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -162.960 Base-Backbone interact. energy: 0.066 local terms energy: -157.249919 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -587.505152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522989 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.004 local terms energy: -158.057050 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -584.010938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.010938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278299 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.291 local terms energy: -159.512414 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -574.508514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744986 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.005 local terms energy: -157.921014 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -553.457703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662026 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.051 local terms energy: -144.930892 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -562.133662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.133662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.144699 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.021 local terms energy: -141.492574 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -47.888 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -561.810007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.810007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.123634 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -156.993 Base-Backbone interact. energy: 0.551 local terms energy: -145.266341 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -540.271336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.271336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746301 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.249 local terms energy: -139.903480 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -455.005702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.005702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.724573 (E_RNA) where: Base-Base interactions energy: -339.492 where: short stacking energy: -124.652 Base-Backbone interact. energy: -0.287 local terms energy: -120.946468 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 5.719 (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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -605.726206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.726206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834262 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.001 local terms energy: -166.155491 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -594.937307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308181 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.001 local terms energy: -163.425095 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.016 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -586.322734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787615 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.001 local terms energy: -162.345564 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -587.508802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917723 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.002 local terms energy: -157.848597 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.827 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: 248 Temperature: 1.100000 Total energy: -566.326718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.326718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490383 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.020 local terms energy: -149.146526 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -564.174652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.174652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.415678 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.001 local terms energy: -153.067553 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -565.168495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.168495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398121 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.003 local terms energy: -155.189721 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.975 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: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -542.166116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.166116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.344471 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.038 local terms energy: -138.441082 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -47.809 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -544.656269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.656269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711367 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.051 local terms energy: -140.536692 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -48.525 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: 248 Temperature: 1.350000 Total energy: -476.574915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.612005 (E_RNA) where: Base-Base interactions energy: -356.131 where: short stacking energy: -128.985 Base-Backbone interact. energy: 2.700 local terms energy: -124.180545 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 1.037 (S_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: 249 Temperature: 0.900000 Total energy: -594.575974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.575974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.755671 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.002 local terms energy: -153.909407 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -597.833986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.833986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073143 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.044 local terms energy: -159.139876 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.666 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -589.527079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037739 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.003 local terms energy: -161.517116 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -576.036284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459578 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.006 local terms energy: -159.475576 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.741786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218373 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.005 local terms energy: -159.064225 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.505 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -566.312426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.312426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733068 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.122 local terms energy: -147.942960 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -558.427700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.427700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731787 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.002 local terms energy: -150.128585 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -48.043 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -539.871209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.095706 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.122 local terms energy: -136.278088 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -525.562289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.015894 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.621 local terms energy: -137.496254 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -461.741213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.741213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.331895 (E_RNA) where: Base-Base interactions energy: -343.682 where: short stacking energy: -121.553 Base-Backbone interact. energy: 2.179 local terms energy: -125.828270 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 5.591 (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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -597.725060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.904480 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.239 local terms energy: -162.960404 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -598.199984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.379283 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.241 local terms energy: -164.117782 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -588.943031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.110494 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.014 local terms energy: -158.665422 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -582.535152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706043 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.002 local terms energy: -164.496225 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -575.597000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.597000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807482 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.001 local terms energy: -154.870594 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -553.837530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407505 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.010 local terms energy: -149.307903 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -560.410649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751943 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.587 local terms energy: -153.649610 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -552.794699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.794699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919339 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.002 local terms energy: -147.739972 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -527.686804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.686804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.287480 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.282 local terms energy: -140.025073 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -47.857 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -457.430146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.430146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.341271 (E_RNA) where: Base-Base interactions energy: -345.505 where: short stacking energy: -118.600 Base-Backbone interact. energy: 2.567 local terms energy: -120.403127 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -598.900179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723007 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.122 local terms energy: -169.864921 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -50.558 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: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -591.043030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285561 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.007 local terms energy: -159.456365 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -584.084506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158049 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.007 local terms energy: -162.159946 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.061 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -582.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998030 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.044 local terms energy: -158.379301 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -574.459709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557944 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -160.872 Base-Backbone interact. energy: 0.490 local terms energy: -156.282283 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -580.438500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.696065 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.002 local terms energy: -161.419795 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -558.692405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789222 (E_RNA) where: Base-Base interactions energy: -419.624 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.044 local terms energy: -139.541204 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -559.878206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.878206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169069 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.001 local terms energy: -142.120040 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -46.095 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: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -558.209150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.819326 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.000 local terms energy: -144.249091 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -453.756578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.756578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.701209 (E_RNA) where: Base-Base interactions energy: -342.029 where: short stacking energy: -116.070 Base-Backbone interact. energy: 0.146 local terms energy: -117.817703 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -595.786165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942040 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.000 local terms energy: -160.960012 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -598.539427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721051 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.005 local terms energy: -161.273404 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -584.119347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.119347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813124 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.008 local terms energy: -157.785388 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -578.987736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432147 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.002 local terms energy: -155.092828 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -587.575097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.575097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316942 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.000 local terms energy: -163.508788 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -574.769104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.769104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285806 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.008 local terms energy: -161.780347 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.005 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -551.501883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.501883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.803013 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.018 local terms energy: -143.514458 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -560.841542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255761 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.011 local terms energy: -149.842113 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -47.518 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: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -546.979531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.979531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.174565 (E_RNA) where: Base-Base interactions energy: -406.082 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.001 local terms energy: -141.367493 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -460.746307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.746307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.859662 (E_RNA) where: Base-Base interactions energy: -332.103 where: short stacking energy: -118.843 Base-Backbone interact. energy: -1.170 local terms energy: -130.585928 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -593.207470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.704500 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.008 local terms energy: -167.470173 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.309 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -598.481041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.481041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601754 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.153 local terms energy: -164.955523 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -595.758039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.758039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037710 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.007 local terms energy: -160.543852 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -579.343539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498251 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.007 local terms energy: -159.706484 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.235 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: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -565.654254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975931 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.168 local terms energy: -144.947942 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -572.147421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.147421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672705 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.012 local terms energy: -159.760950 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -556.740144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080811 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.001 local terms energy: -143.265851 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -557.910972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.992512 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.004 local terms energy: -146.985447 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -47.737 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -528.513912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.513912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.348569 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.129 local terms energy: -129.663266 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -473.804634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.019407 (E_RNA) where: Base-Base interactions energy: -340.222 where: short stacking energy: -122.036 Base-Backbone interact. energy: 0.218 local terms energy: -135.015521 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -601.089100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.089100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.274657 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.004 local terms energy: -159.867164 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.947 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -599.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.322821 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.003 local terms energy: -163.087224 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -586.165500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.165500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.677086 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.007 local terms energy: -158.948673 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -579.634745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.920260 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -154.647855 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -580.051061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387584 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.281 local terms energy: -156.429738 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -566.603227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.603227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.806781 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.057 local terms energy: -157.782795 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -554.948896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.948896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.386713 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.001 local terms energy: -147.178146 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -551.420190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623087 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.005 local terms energy: -135.281185 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -556.307235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.811362 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.001 local terms energy: -146.421414 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.832 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -473.254617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.254617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.702831 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -117.386 Base-Backbone interact. energy: 4.431 local terms energy: -137.937300 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -607.532616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.532616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.632390 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.239 local terms energy: -165.165657 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -52.928 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -596.466725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.799136 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.043 local terms energy: -165.743813 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.900340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906909 (E_RNA) where: Base-Base interactions energy: -437.471 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.001 local terms energy: -150.435140 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -585.804516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336780 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.000 local terms energy: -163.053509 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -580.274941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498777 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.004 local terms energy: -156.347361 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -564.841140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.841140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.966551 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.001 local terms energy: -146.549757 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -556.689571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.344224 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.335 local terms energy: -146.081767 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -543.957938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.957938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211985 (E_RNA) where: Base-Base interactions energy: -404.114 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.003 local terms energy: -140.095184 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -529.592722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.385227 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.046 local terms energy: -143.617669 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -484.831923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.831923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.386321 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -140.171 Base-Backbone interact. energy: 3.192 local terms energy: -111.570293 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -604.760154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.760154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.896564 (E_RNA) where: Base-Base interactions energy: -441.682 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.009 local terms energy: -163.993906 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -594.547117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.547117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784322 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.002 local terms energy: -167.884115 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -52.072 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -592.206774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512012 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.003 local terms energy: -164.364686 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -590.163386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.438836 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.166 local terms energy: -158.097268 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -49.674 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -577.937045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.937045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.198788 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.001 local terms energy: -158.563214 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -52.240 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -565.078903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599957 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.001 local terms energy: -146.022171 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -557.791547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.982084 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.003 local terms energy: -141.070275 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -549.025956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.496134 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.012 local terms energy: -142.644191 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -547.204120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.389606 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.123 local terms energy: -148.110631 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -474.628319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887721 (E_RNA) where: Base-Base interactions energy: -349.848 where: short stacking energy: -126.849 Base-Backbone interact. energy: 2.933 local terms energy: -128.972471 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.247 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -605.272925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393920 (E_RNA) where: Base-Base interactions energy: -442.351 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.215 local terms energy: -162.874758 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -603.980857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.980857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.035571 (E_RNA) where: Base-Base interactions energy: -440.205 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.002 local terms energy: -163.828954 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.425 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -583.709751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.709751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086347 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.003 local terms energy: -158.268109 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -583.629676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.629676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723787 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -160.439616 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -584.842143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.842143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008221 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.291 local terms energy: -154.602127 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -566.939656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.939656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241029 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.128 local terms energy: -151.660562 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -565.295780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.295780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.194085 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.002 local terms energy: -150.675154 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -558.942985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.942985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491946 (E_RNA) where: Base-Base interactions energy: -413.263 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.131 local terms energy: -146.911964 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -545.312807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.852328 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.002 local terms energy: -145.581055 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -468.072212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.072212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.650380 (E_RNA) where: Base-Base interactions energy: -342.440 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.154 local terms energy: -127.055987 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -598.896800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102771 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.001 local terms energy: -169.281601 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -48.896 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -600.709865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.709865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966879 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.002 local terms energy: -165.886830 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -587.170110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.170110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.769474 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.004 local terms energy: -162.069822 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -584.714257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.714257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961094 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.002 local terms energy: -159.532138 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -579.792115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.792115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949909 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.015 local terms energy: -159.437714 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -581.918929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.918929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007482 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.003 local terms energy: -152.655511 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.869 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -565.890966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170844 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.026 local terms energy: -152.350192 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -551.475502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.284632 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.003 local terms energy: -147.192546 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -543.999933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.999933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.156611 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.130 local terms energy: -141.704924 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -45.428 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -482.263823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.263823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.249101 (E_RNA) where: Base-Base interactions energy: -362.191 where: short stacking energy: -127.967 Base-Backbone interact. energy: 0.839 local terms energy: -123.897480 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -604.829133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.829133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966987 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.008 local terms energy: -168.137202 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -52.833 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: 259 Temperature: 0.950000 Total energy: -600.474212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.582281 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.241 local terms energy: -159.956113 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.010331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.010331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449211 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.012 local terms energy: -164.211652 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -587.861582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.114858 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.289 local terms energy: -162.657320 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -585.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534943 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.160 local terms energy: -163.632389 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -573.372464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.568714 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.001 local terms energy: -157.212932 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -560.934531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282249 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.003 local terms energy: -153.111341 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -539.616681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.616681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.742576 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.001 local terms energy: -140.622543 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -549.355408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.355408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169396 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.001 local terms energy: -148.738223 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -488.304019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.304019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.022821 (E_RNA) where: Base-Base interactions energy: -353.655 where: short stacking energy: -128.285 Base-Backbone interact. energy: 1.603 local terms energy: -137.970410 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 1.719 (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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -601.071396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342482 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.042 local terms energy: -171.931857 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -589.008457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.008457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.145074 (E_RNA) where: Base-Base interactions energy: -428.987 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.002 local terms energy: -160.544812 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -583.931812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081353 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.001 local terms energy: -157.658525 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -588.634519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806828 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -160.392740 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -579.456779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.456779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791923 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.001 local terms energy: -160.116288 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -566.894598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468703 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.003 local terms energy: -158.462197 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -50.609 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -554.155111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.155111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.808605 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.021 local terms energy: -141.785249 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -548.608106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.879967 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.001 local terms energy: -132.637859 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -10.142 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -551.977299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.977299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241653 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.042 local terms energy: -148.564597 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -47.886 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: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -471.603254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.603254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.223952 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.900 local terms energy: -107.369308 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -604.770132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.770132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914381 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -170.900 Base-Backbone interact. energy: 0.025 local terms energy: -173.655095 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -581.624879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.624879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001658 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.001 local terms energy: -156.150584 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -46.967 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.302906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.621805 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.045 local terms energy: -162.201857 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.336 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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -577.257487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502959 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.576 local terms energy: -161.823396 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -576.892546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343635 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.023 local terms energy: -162.680060 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.011 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -569.232783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751792 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.021 local terms energy: -154.813692 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -555.288593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.288593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529317 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.001 local terms energy: -147.760689 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.054 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: 261 Temperature: 1.250000 Total energy: -570.660544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133435 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.002 local terms energy: -160.193132 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.473 (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: 261 Temperature: 1.300000 Total energy: -554.796623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.279826 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.008 local terms energy: -137.872288 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -466.150644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.150644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.766646 (E_RNA) where: Base-Base interactions energy: -343.711 where: short stacking energy: -123.356 Base-Backbone interact. energy: -0.462 local terms energy: -124.593206 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -587.366883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552185 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.001 local terms energy: -157.853336 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.566 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -597.973171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398584 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.041 local terms energy: -164.493026 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.344 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: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -591.028380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.028380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.334482 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -166.609 Base-Backbone interact. energy: 2.052 local terms energy: -159.704635 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -49.637 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -578.503321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.503321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884545 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.323 local terms energy: -159.467627 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.967 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: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -575.837279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353299 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.239 local terms energy: -158.944961 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.873 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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -578.202022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460205 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.091816 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -555.677294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.677294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937369 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -160.729 Base-Backbone interact. energy: 0.005 local terms energy: -139.573209 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -545.629832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.900650 (E_RNA) where: Base-Base interactions energy: -406.985 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.002 local terms energy: -138.913857 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -538.884684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.884684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.303313 (E_RNA) where: Base-Base interactions energy: -392.974 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.006 local terms energy: -146.323829 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -485.814086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.365449 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -133.786 Base-Backbone interact. energy: -0.332 local terms energy: -124.544124 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -598.540483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.763847 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.001 local terms energy: -166.007057 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -592.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837182 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.001 local terms energy: -163.519502 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -579.927194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.927194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239317 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.020 local terms energy: -153.359949 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -582.120382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219319 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.009 local terms energy: -154.320798 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -571.470453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920269 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.587 local terms energy: -153.210410 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -573.759993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.759993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.158364 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.122 local terms energy: -156.568928 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -563.992994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.992994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481746 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.004 local terms energy: -161.611179 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -538.764763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.303835 (E_RNA) where: Base-Base interactions energy: -398.533 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.001 local terms energy: -140.769077 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.366 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -555.231494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.478216 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.009 local terms energy: -147.573652 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -467.581439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.581439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.320694 (E_RNA) where: Base-Base interactions energy: -346.060 where: short stacking energy: -129.384 Base-Backbone interact. energy: -0.925 local terms energy: -125.335734 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -600.877758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.877758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.105032 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.122 local terms energy: -163.449751 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -585.603475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.603475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958971 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.245 local terms energy: -169.364078 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -586.437947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661782 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -161.107 Base-Backbone interact. energy: 0.259 local terms energy: -160.765882 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.013 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -569.919740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.919740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.296623 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.022 local terms energy: -139.786435 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -48.550 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -577.310419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.310419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725809 (E_RNA) where: Base-Base interactions energy: -427.824 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.440 local terms energy: -149.460918 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.858 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -575.065188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100437 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.530 local terms energy: -150.842225 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -50.577 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -544.795862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.795862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.059132 (E_RNA) where: Base-Base interactions energy: -402.634 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.001 local terms energy: -142.424210 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -47.722 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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -558.891950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125449 (E_RNA) where: Base-Base interactions energy: -412.207 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.003 local terms energy: -146.915437 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -549.188076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775440 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.019 local terms energy: -138.453108 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -48.386 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -481.080937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.080937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.227019 (E_RNA) where: Base-Base interactions energy: -346.061 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.382 local terms energy: -136.784525 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -603.600269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.600269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760711 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.000 local terms energy: -164.195091 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -587.602245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743052 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.012 local terms energy: -160.529668 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.516 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -588.936268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.936268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.604901 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.002 local terms energy: -164.033227 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -574.569008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891213 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.003 local terms energy: -150.340234 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -576.834490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990606 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.001 local terms energy: -147.162807 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -45.689 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -587.917389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.917389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105947 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.004 local terms energy: -158.294273 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -51.127 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -559.141296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496358 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.156 local terms energy: -142.598630 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -556.053403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555817 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.001 local terms energy: -144.096474 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -550.635794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.719150 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.003 local terms energy: -138.608825 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -479.886511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.886511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.515062 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -127.409 Base-Backbone interact. energy: 6.190 local terms energy: -127.579876 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -38.695 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -589.368626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583021 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.002 local terms energy: -158.637584 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.051 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -584.401721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538040 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.356 local terms energy: -161.324589 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -592.335624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461295 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.001 local terms energy: -159.377598 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -573.828483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.383873 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.003 local terms energy: -148.654355 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.878 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -570.549928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.549928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.603076 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.001 local terms energy: -145.691275 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -566.222143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.222143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.803190 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.026 local terms energy: -148.793210 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -559.144677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567605 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.001 local terms energy: -151.144066 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.048 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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -562.818100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065891 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.001 local terms energy: -146.690506 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -528.169960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.169960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.142612 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.009 local terms energy: -143.482539 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -480.602742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.602742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004644 (E_RNA) where: Base-Base interactions energy: -361.022 where: short stacking energy: -132.060 Base-Backbone interact. energy: 2.590 local terms energy: -122.572389 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -596.878673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217813 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.240 local terms energy: -166.346560 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -597.927524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.927524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225841 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.001 local terms energy: -161.122395 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -588.106057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.106057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206318 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.001 local terms energy: -156.547725 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.371 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -577.338105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560483 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.001 local terms energy: -156.304111 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -585.594379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991245 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.159 local terms energy: -166.797898 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -554.960252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.960252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448972 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -156.508 Base-Backbone interact. energy: -1.005 local terms energy: -143.836486 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -558.353299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.353299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895576 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.018 local terms energy: -140.463760 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -536.027560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.027560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.555711 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.027 local terms energy: -141.245679 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -547.432762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.432762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.713870 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.000 local terms energy: -135.494051 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -49.443 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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -456.880815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.880815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.601327 (E_RNA) where: Base-Base interactions energy: -339.452 where: short stacking energy: -131.268 Base-Backbone interact. energy: 0.068 local terms energy: -125.216884 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -594.988682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.988682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202662 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.123 local terms energy: -156.728365 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -51.633 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: 268 Temperature: 0.950000 Total energy: -599.207166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.362438 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.005 local terms energy: -159.340036 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.875 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -591.701916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.701916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975402 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.006 local terms energy: -156.423293 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.070 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: 268 Temperature: 1.050000 Total energy: -576.671874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810181 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.003 local terms energy: -154.453973 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -48.843 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: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -575.261605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534054 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.006 local terms energy: -152.506848 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -569.386484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.386484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987875 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.010 local terms energy: -151.469017 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -555.812399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272170 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.088 local terms energy: -143.832520 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -44.873 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: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -546.197844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.197844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.426616 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.007 local terms energy: -134.991328 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -543.958021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.958021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.136285 (E_RNA) where: Base-Base interactions energy: -407.154 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.008 local terms energy: -136.973701 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -44.342 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: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -465.416712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.416712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.505689 (E_RNA) where: Base-Base interactions energy: -344.688 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.567 local terms energy: -121.250684 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -601.591139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.591139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819306 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.122 local terms energy: -162.767039 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.624 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: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -587.295876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418825 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.000 local terms energy: -165.266903 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.783 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -580.235320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308917 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.002 local terms energy: -154.937533 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.803 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: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -569.115973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.115973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407290 (E_RNA) where: Base-Base interactions energy: -408.855 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.551465 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.536 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: 269 Temperature: 1.100000 Total energy: -584.619996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.619996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059946 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.006 local terms energy: -159.392690 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.302 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -573.253356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560575 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.000 local terms energy: -147.569545 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -558.833573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.060926 (E_RNA) where: Base-Base interactions energy: -405.273 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.155 local terms energy: -153.632584 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -550.098547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.098547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414288 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.003 local terms energy: -137.706499 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -546.157543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.568136 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.000 local terms energy: -149.474954 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -464.823871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.823871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832503 (E_RNA) where: Base-Base interactions energy: -343.936 where: short stacking energy: -126.550 Base-Backbone interact. energy: -1.104 local terms energy: -121.792374 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -600.690920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847053 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.004 local terms energy: -158.557187 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -587.965682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.965682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.341800 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.003 local terms energy: -157.563792 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.646 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -579.826153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251666 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.041 local terms energy: -158.944849 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -581.902437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175692 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.001 local terms energy: -156.329651 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -581.403724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.403724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945030 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.006 local terms energy: -160.754112 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -568.240527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367147 (E_RNA) where: Base-Base interactions energy: -417.672 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.006 local terms energy: -150.688493 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -558.876215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.876215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312080 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.006 local terms energy: -135.241225 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -547.214689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.214689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430764 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.002 local terms energy: -126.928532 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.761 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -544.358532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.358532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.398320 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.044 local terms energy: -138.724132 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -464.805415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.805415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.773124 (E_RNA) where: Base-Base interactions energy: -342.233 where: short stacking energy: -130.046 Base-Backbone interact. energy: 0.663 local terms energy: -125.203202 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.918972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.918972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.143283 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.001 local terms energy: -162.500130 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.234 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -589.248514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538229 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.001 local terms energy: -157.056488 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -599.514340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.728275 (E_RNA) where: Base-Base interactions energy: -439.777 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.042 local terms energy: -159.908975 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -51.520 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -583.419741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558686 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.282 local terms energy: -155.261938 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -580.360880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.360880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.704819 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.001 local terms energy: -144.498665 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.754 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: 271 Temperature: 1.150000 Total energy: -581.552711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011769 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.417 local terms energy: -164.632812 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -558.025537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.025537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248747 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.010 local terms energy: -145.873806 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.362 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -558.394765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.394765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524429 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.003 local terms energy: -146.312165 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -551.486980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.486980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.898298 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.003 local terms energy: -140.419506 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -482.267749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.267749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.933166 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -126.978 Base-Backbone interact. energy: -0.611 local terms energy: -131.332946 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 1.665 (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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -594.637173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.637173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704691 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.004 local terms energy: -160.735315 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -590.631818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.631818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751233 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.002 local terms energy: -164.808457 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -590.076900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.076900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276656 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.127 local terms energy: -165.409679 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.569 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.978290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230650 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.003 local terms energy: -156.822939 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -575.678383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.678383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017328 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.280 local terms energy: -153.543332 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.060 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -575.297307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.297307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666526 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.001 local terms energy: -146.253792 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -551.092012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.427001 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.003 local terms energy: -144.755258 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -560.123742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.123742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.862614 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.011 local terms energy: -152.025688 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -49.030 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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -531.902627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.902627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.531059 (E_RNA) where: Base-Base interactions energy: -395.756 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.036 local terms energy: -136.738965 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -481.169079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.169079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.752382 (E_RNA) where: Base-Base interactions energy: -357.208 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.558 local terms energy: -128.986956 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -598.378076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588788 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.001 local terms energy: -162.430378 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.986 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -588.650092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852214 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.000 local terms energy: -167.144706 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -594.111278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152859 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.008 local terms energy: -173.253325 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -580.541566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.840213 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.002 local terms energy: -153.422315 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.150 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -573.833796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.833796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.157481 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.001 local terms energy: -161.262086 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -562.132297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667123 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -151.012 Base-Backbone interact. energy: 0.440 local terms energy: -157.362444 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -45.126 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -575.258862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580481 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.001 local terms energy: -157.165037 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -566.547326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.547326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.872041 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.006 local terms energy: -154.672830 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -547.545792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.545792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.013782 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.004 local terms energy: -141.813725 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -452.471935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.471935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.234143 (E_RNA) where: Base-Base interactions energy: -339.615 where: short stacking energy: -124.666 Base-Backbone interact. energy: 2.278 local terms energy: -119.897730 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 4.762 (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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -600.557003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740613 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.779 local terms energy: -158.466963 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -599.906838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.906838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029799 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.001 local terms energy: -168.169111 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -51.220 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -601.001326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.267832 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.004 local terms energy: -169.766348 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -52.661 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -580.629884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686141 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.886 local terms energy: -152.619294 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -576.088342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794968 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.000 local terms energy: -156.575016 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -559.382098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.382098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451299 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.003 local terms energy: -138.338063 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -564.797550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143902 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -161.984 Base-Backbone interact. energy: 0.042 local terms energy: -142.270351 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -556.187346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.495594 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.253 local terms energy: -151.403860 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -460.868336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.868336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.166013 (E_RNA) where: Base-Base interactions energy: -340.727 where: short stacking energy: -126.151 Base-Backbone interact. energy: 0.056 local terms energy: -122.495011 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -539.703773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.703773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435851 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.001 local terms energy: -152.904908 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -599.542869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975006 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.002 local terms energy: -156.176186 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -594.667317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950491 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.044 local terms energy: -160.020844 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -590.789649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.789649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927444 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.041 local terms energy: -160.759615 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.295 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: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -580.168234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520360 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.002 local terms energy: -156.095236 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -576.067931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279227 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.219 local terms energy: -158.433421 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -569.649843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371772 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.000 local terms energy: -150.332809 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -48.985 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -552.849206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.849206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045135 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -151.002 Base-Backbone interact. energy: 0.454 local terms energy: -153.428757 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -46.804 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -551.720465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.720465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.978033 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.004 local terms energy: -140.199224 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -45.423 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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -453.645047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.645047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.385342 (E_RNA) where: Base-Base interactions energy: -340.216 where: short stacking energy: -124.604 Base-Backbone interact. energy: -1.116 local terms energy: -115.053649 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -525.709321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.709321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.977609 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.009 local terms energy: -133.736897 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -609.106828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.106828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380376 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.001 local terms energy: -172.613420 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -594.302401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.402287 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.000 local terms energy: -161.342678 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.408 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -574.448352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.448352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531888 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.013 local terms energy: -155.213664 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -47.827 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -578.664980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814168 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -154.317155 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.982 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -564.008327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.008327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287586 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.001 local terms energy: -144.578487 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -563.099992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.099992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607242 (E_RNA) where: Base-Base interactions energy: -411.575 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.003 local terms energy: -152.028879 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -560.539670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.539670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726687 (E_RNA) where: Base-Base interactions energy: -414.459 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.015 local terms energy: -146.252408 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -555.233630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.233630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.595187 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.012 local terms energy: -151.545050 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -47.487 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -539.632478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.632478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.662703 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.003 local terms energy: -138.124462 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -454.936203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.936203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.026829 (E_RNA) where: Base-Base interactions energy: -340.071 where: short stacking energy: -131.945 Base-Backbone interact. energy: 2.964 local terms energy: -122.919642 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -602.655432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.933019 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.002 local terms energy: -174.510537 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -590.825976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907731 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.001 local terms energy: -159.503615 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.687 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: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -581.166553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.445796 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.020 local terms energy: -157.482859 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -573.509431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060864 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.001 local terms energy: -158.852458 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -575.657126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.657126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879608 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.000 local terms energy: -162.360225 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.110 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -565.161551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.161551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.567966 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.005 local terms energy: -142.169074 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -49.220 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: 277 Temperature: 1.200000 Total energy: -559.159051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.159051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840963 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.295 local terms energy: -152.277730 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -552.525909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.525909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.602459 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.165 local terms energy: -152.825993 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -545.480532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.480532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191951 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.007 local terms energy: -137.399451 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.565 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -440.124139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.124139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.883940 (E_RNA) where: Base-Base interactions energy: -332.541 where: short stacking energy: -119.870 Base-Backbone interact. energy: 0.970 local terms energy: -114.312766 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -605.277098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.523784 (E_RNA) where: Base-Base interactions energy: -439.506 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.000 local terms energy: -166.017239 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -592.758683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.758683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991822 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.011 local terms energy: -162.923994 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -582.378969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.378969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621267 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.002 local terms energy: -158.038411 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.242 (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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -576.867224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147637 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.003 local terms energy: -152.868271 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.426 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -574.990477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240917 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.002 local terms energy: -148.540133 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.498 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -575.992702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352612 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.001 local terms energy: -154.574793 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.457 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: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -563.688172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.688172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001135 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.291 local terms energy: -142.006015 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -562.998417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.998417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258912 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -158.091 Base-Backbone interact. energy: 0.086 local terms energy: -161.734148 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -547.503675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.085670 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.577 local terms energy: -145.774160 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.384 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: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -470.635428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.635428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.125823 (E_RNA) where: Base-Base interactions energy: -356.044 where: short stacking energy: -133.670 Base-Backbone interact. energy: 1.537 local terms energy: -118.619284 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -36.294 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -600.918878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125939 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -167.705781 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -51.828 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -587.736899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.736899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026531 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.032 local terms energy: -161.067670 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -586.229432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410696 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.005 local terms energy: -154.059869 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -587.226119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840832 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.002 local terms energy: -158.323777 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.851 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -571.764258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.764258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616757 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.058 local terms energy: -156.552055 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -563.180641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414794 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.004 local terms energy: -140.419030 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -46.806 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -552.009711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392661 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.004 local terms energy: -145.697476 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -556.322588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.017068 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.168 local terms energy: -153.333364 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -48.045 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: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -543.883680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.371247 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.217 local terms energy: -137.311121 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -448.333460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.333460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.884997 (E_RNA) where: Base-Base interactions energy: -330.940 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.141 local terms energy: -121.804157 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -610.366135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.366135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.429002 (E_RNA) where: Base-Base interactions energy: -442.216 where: short stacking energy: -176.112 Base-Backbone interact. energy: -0.002 local terms energy: -168.210969 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -590.594994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.594994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825723 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.024 local terms energy: -162.203011 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -52.085 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -585.229596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849977 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -152.395667 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -587.795134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883830 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.004 local terms energy: -160.083030 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.386 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -577.531579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.531579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872664 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.008 local terms energy: -157.203706 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -53.490 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: 280 Temperature: 1.150000 Total energy: -567.471687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.471687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875191 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.000 local terms energy: -156.224042 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -559.836345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.889623 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.001 local terms energy: -149.159650 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -559.232586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.232586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.399822 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.001 local terms energy: -149.699549 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -541.236073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.236073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568729 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.004 local terms energy: -133.920476 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -449.650112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.650112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.534551 (E_RNA) where: Base-Base interactions energy: -342.444 where: short stacking energy: -116.129 Base-Backbone interact. energy: -1.066 local terms energy: -111.024626 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -608.615519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.652504 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.001 local terms energy: -167.016748 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -596.725815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.913141 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.240 local terms energy: -156.275932 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -591.961283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190483 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.001 local terms energy: -159.730778 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -586.175930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.651710 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.002 local terms energy: -159.648393 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -583.559001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.559001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.773479 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.157 local terms energy: -157.397856 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -567.515111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.755119 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.000 local terms energy: -152.256509 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -47.121 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -561.400302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755457 (E_RNA) where: Base-Base interactions energy: -402.962 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.001 local terms energy: -158.792126 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -546.432214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.432214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.047414 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.085 local terms energy: -142.937242 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -46.893 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -542.647610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.647610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.005403 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.001 local terms energy: -147.546257 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.481 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: 281 Temperature: 1.350000 Total energy: -458.466604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.466604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.565187 (E_RNA) where: Base-Base interactions energy: -352.948 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.533 local terms energy: -107.084052 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -598.349948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723186 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.000 local terms energy: -162.747142 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.583 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -596.233828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442271 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.001 local terms energy: -162.531338 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -596.454103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.644904 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.002 local terms energy: -163.716253 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -593.226762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.226762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423005 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.163 local terms energy: -161.891497 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -578.726094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.726094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.811123 (E_RNA) where: Base-Base interactions energy: -417.308 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.005 local terms energy: -161.498068 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -572.332012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696821 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.003 local terms energy: -147.698118 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -562.876781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.876781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275470 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.002 local terms energy: -147.751099 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -45.809 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -549.028235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211784 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.002 local terms energy: -137.333132 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -45.596 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -540.911647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.084788 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.009 local terms energy: -137.244170 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -469.756750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.756750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.807483 (E_RNA) where: Base-Base interactions energy: -346.164 where: short stacking energy: -130.714 Base-Backbone interact. energy: 1.759 local terms energy: -128.402317 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -608.147885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.147885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.346106 (E_RNA) where: Base-Base interactions energy: -445.925 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.001 local terms energy: -162.420395 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -603.558733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.558733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.621863 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.124 local terms energy: -167.930715 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -52.096 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -584.699534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.962341 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.002 local terms energy: -154.842210 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -585.036048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.321762 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.010 local terms energy: -163.651138 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -579.195844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417868 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.016 local terms energy: -156.622880 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -51.637 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -559.368318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.368318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.676781 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.002 local terms energy: -140.777207 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -50.009 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -566.729793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.729793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303018 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -151.713363 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -557.568809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.568809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.714004 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.083 local terms energy: -150.695397 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -538.485364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.485364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.860672 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.005 local terms energy: -133.359532 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -466.339804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.339804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.389769 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.494 local terms energy: -126.300374 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -605.763751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913786 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.000 local terms energy: -172.058214 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -592.073053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.073053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389707 (E_RNA) where: Base-Base interactions energy: -429.088 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.001 local terms energy: -163.300756 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.273066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496839 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.000 local terms energy: -156.936284 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.258 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -582.149334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.149334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561510 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.000 local terms energy: -164.995105 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -579.297172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577633 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.001 local terms energy: -155.441824 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.148 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -571.512366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.512366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658512 (E_RNA) where: Base-Base interactions energy: -420.822 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.002 local terms energy: -150.834960 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -47.832 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -563.702000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.846143 (E_RNA) where: Base-Base interactions energy: -409.654 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.003 local terms energy: -154.189569 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -49.589 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -557.853205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391683 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.006 local terms energy: -144.661697 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.713 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -527.520731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.520731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.779442 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.003 local terms energy: -128.196184 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -45.309 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -443.216621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.216621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.934264 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.145 local terms energy: -123.724714 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -607.881211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931129 (E_RNA) where: Base-Base interactions energy: -441.969 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.042 local terms energy: -165.920193 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -593.116096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181652 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.002 local terms energy: -163.480492 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.052 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -598.316697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532434 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -162.285740 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -580.887075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.887075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075500 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.001 local terms energy: -160.981356 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -573.766632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.046907 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.159 local terms energy: -141.561422 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -570.062297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626267 (E_RNA) where: Base-Base interactions energy: -410.239 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.002 local terms energy: -160.385269 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.846 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -582.392316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569856 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.279 local terms energy: -160.097092 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -565.239038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.239038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383487 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.004 local terms energy: -147.152937 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -50.407 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: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -525.519636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.819665 (E_RNA) where: Base-Base interactions energy: -397.451 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.003 local terms energy: -128.365522 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -45.730 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: 285 Temperature: 1.350000 Total energy: -468.135432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.135432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.514175 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -126.931 Base-Backbone interact. energy: -0.171 local terms energy: -129.300269 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.393805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.393805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.439854 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.001 local terms energy: -164.482376 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -48.897 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: 286 Temperature: 0.950000 Total energy: -588.756064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.756064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.978713 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.001 local terms energy: -156.915473 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -588.069772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240435 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.001 local terms energy: -151.796887 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -575.498753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594999 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.008 local terms energy: -159.332392 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -579.524817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.524817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940136 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.008 local terms energy: -160.251982 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.148 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -561.797562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554740 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.005 local terms energy: -150.372987 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.377 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: 286 Temperature: 1.200000 Total energy: -565.304988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815282 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.588 local terms energy: -141.546204 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -46.963 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -553.130279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.327842 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.006 local terms energy: -131.579419 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -44.912 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -533.432986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.432986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.076723 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.001 local terms energy: -145.721837 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -476.132124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051378 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -128.158 Base-Backbone interact. energy: -1.519 local terms energy: -117.871947 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -606.692901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.692901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836149 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.000 local terms energy: -166.227344 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -591.131273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450079 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.000 local terms energy: -171.024679 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -587.314072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338240 (E_RNA) where: Base-Base interactions energy: -428.603 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.001 local terms energy: -158.734746 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.675 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: 287 Temperature: 1.050000 Total energy: -588.003501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.003501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.339930 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.042 local terms energy: -164.026307 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -573.684192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945551 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.008 local terms energy: -160.755551 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -568.973233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.075957 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.002 local terms energy: -141.346453 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -50.936 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: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -545.545290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.545290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149585 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.005 local terms energy: -144.744052 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -533.432372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.432372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899271 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.002 local terms energy: -133.726930 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -540.118144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.118144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.420738 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.413 local terms energy: -141.107663 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -465.553229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.553229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.513484 (E_RNA) where: Base-Base interactions energy: -350.298 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.289 local terms energy: -119.927185 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -607.319347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.319347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769049 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.001 local terms energy: -170.427417 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -586.528925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830751 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.287 local terms energy: -160.275542 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -593.739757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926484 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -161.524 Base-Backbone interact. energy: 1.146 local terms energy: -166.179155 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -572.757512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948716 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.003 local terms energy: -151.965929 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -580.048448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183014 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.001 local terms energy: -150.062217 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -570.113342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.113342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378875 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.122 local terms energy: -156.194165 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -561.297329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.517715 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.002 local terms energy: -144.407271 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.220 (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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -532.753653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.753653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499967 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.059 local terms energy: -128.592178 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -547.979818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.352461 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.003 local terms energy: -143.708518 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -467.052965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.052965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.325506 (E_RNA) where: Base-Base interactions energy: -356.910 where: short stacking energy: -130.350 Base-Backbone interact. energy: 0.008 local terms energy: -114.423340 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 4.273 (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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -601.620576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.620576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818554 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.000 local terms energy: -164.112871 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -594.589976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.589976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034904 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.041 local terms energy: -158.098012 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -581.826930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280529 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.002 local terms energy: -155.128370 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -585.653141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911123 (E_RNA) where: Base-Base interactions energy: -417.088 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.044 local terms energy: -168.779877 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -51.691 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: 289 Temperature: 1.100000 Total energy: -575.141709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522973 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.003 local terms energy: -158.428748 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -48.195 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -570.916797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.916797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383550 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.004 local terms energy: -157.659764 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -571.081385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.389212 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.000 local terms energy: -149.183980 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -556.982092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.184103 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.001 local terms energy: -146.349119 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -512.957043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.957043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278751 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.003 local terms energy: -106.571006 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -10.505 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -44.766 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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -464.217491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.737827 (E_RNA) where: Base-Base interactions energy: -335.402 where: short stacking energy: -116.645 Base-Backbone interact. energy: 0.338 local terms energy: -132.673673 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -38.274 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: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -603.704058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.704058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.894926 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.000 local terms energy: -164.238862 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.911882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227842 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.124 local terms energy: -160.717000 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.316 (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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -591.024912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236958 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -161.137317 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -590.150893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.247333 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.001 local terms energy: -156.249009 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -581.056807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.056807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.194367 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -152.661934 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -568.217419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.217419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362966 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.002 local terms energy: -149.460268 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.146 (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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -556.703675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.703675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.337220 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.007 local terms energy: -148.046568 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -554.562498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829368 (E_RNA) where: Base-Base interactions energy: -405.173 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.001 local terms energy: -149.655461 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -515.642940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.642940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.144876 (E_RNA) where: Base-Base interactions energy: -385.383 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.242 local terms energy: -133.828973 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -472.243114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.243114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.730324 (E_RNA) where: Base-Base interactions energy: -345.286 where: short stacking energy: -128.939 Base-Backbone interact. energy: -0.625 local terms energy: -127.819453 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -597.954241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.954241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197415 (E_RNA) where: Base-Base interactions energy: -431.617 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.007 local terms energy: -167.661318 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -593.273417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.273417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445098 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.011 local terms energy: -168.964188 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -50.538 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -586.415579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645407 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.005 local terms energy: -168.857502 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -587.090082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295004 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.031 local terms energy: -161.833414 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -573.839488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098251 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.291 local terms energy: -155.040486 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.615887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.615887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763177 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.199 local terms energy: -157.360522 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -554.230765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621185 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.003 local terms energy: -140.766119 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -540.275139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.275139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.524501 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.015 local terms energy: -142.586629 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -47.041 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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -523.246936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.246936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.900057 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.032 local terms energy: -129.228513 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -45.877 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: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -475.293243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.293243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.714367 (E_RNA) where: Base-Base interactions energy: -356.959 where: short stacking energy: -127.373 Base-Backbone interact. energy: -0.069 local terms energy: -118.686254 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -39.004 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -599.411684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.411684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600772 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.001 local terms energy: -161.662459 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -52.223 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -593.468138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.468138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614816 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -159.253837 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -584.232189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425164 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.001 local terms energy: -159.217705 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -589.247209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.371792 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.043 local terms energy: -152.951380 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.522 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -569.702479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.364276 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.003 local terms energy: -156.542279 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -564.955875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.955875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417297 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.082 local terms energy: -148.859028 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -555.858180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.858180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.253319 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.005 local terms energy: -141.177297 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.018 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -537.411157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.411157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.581614 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.002 local terms energy: -144.944943 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -511.823673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.823673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.689712 (E_RNA) where: Base-Base interactions energy: -378.901 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.005 local terms energy: -136.020537 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -462.272350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.272350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.586093 (E_RNA) where: Base-Base interactions energy: -350.055 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.121 local terms energy: -113.409709 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -599.734625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980279 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.000 local terms energy: -165.875493 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -599.223116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.223116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.670614 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.002 local terms energy: -170.515417 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -591.817042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176152 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.413 local terms energy: -164.556835 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -574.368792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.368792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522279 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -154.145483 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -570.951075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.951075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034632 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.105 local terms energy: -145.173256 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -561.466360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766801 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.001 local terms energy: -145.564541 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -46.069 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -548.238067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.238067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.805629 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.002 local terms energy: -150.696831 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -548.456612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.456612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807460 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.249 local terms energy: -142.927168 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -533.924421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.924421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.280696 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.006 local terms energy: -138.392264 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -485.708537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.636430 (E_RNA) where: Base-Base interactions energy: -359.635 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.823 local terms energy: -129.178118 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -595.670435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827627 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -169.376925 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -593.120453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.282794 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.000 local terms energy: -156.764952 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -592.274942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529751 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.124 local terms energy: -164.049666 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -583.014554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.014554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210280 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.001 local terms energy: -159.486407 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -571.286762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735557 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.043 local terms energy: -150.465889 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -49.444 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: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -560.814280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039935 (E_RNA) where: Base-Base interactions energy: -405.527 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.081 local terms energy: -155.431924 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -44.753 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -554.813945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.813945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960193 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.004 local terms energy: -148.123505 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -544.317320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.618567 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.116 local terms energy: -131.465063 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.778 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -535.235720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.235720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.592853 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.002 local terms energy: -137.207943 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -476.598046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.598046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.364185 (E_RNA) where: Base-Base interactions energy: -354.259 where: short stacking energy: -135.089 Base-Backbone interact. energy: 0.310 local terms energy: -124.415124 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -604.870991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.976116 (E_RNA) where: Base-Base interactions energy: -439.026 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.004 local terms energy: -165.945928 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.804 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -591.783537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055173 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.048 local terms energy: -158.681611 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -584.749116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963695 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.001 local terms energy: -157.428078 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -48.104 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: 295 Temperature: 1.050000 Total energy: -592.668396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846147 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.832213 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -52.152 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.768415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377795 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.001 local terms energy: -163.611892 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -562.312601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.312601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450026 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.003 local terms energy: -153.642064 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 1.137 (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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -561.217517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424254 (E_RNA) where: Base-Base interactions energy: -413.682 where: short stacking energy: -156.995 Base-Backbone interact. energy: 2.042 local terms energy: -149.784261 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -550.572314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.572314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.895463 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.004 local terms energy: -142.270833 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -523.884851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.884851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.446370 (E_RNA) where: Base-Base interactions energy: -398.123 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.014 local terms energy: -126.309386 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -472.033261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.033261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.943475 (E_RNA) where: Base-Base interactions energy: -349.731 where: short stacking energy: -132.511 Base-Backbone interact. energy: -0.210 local terms energy: -124.002364 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -597.952249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134974 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.001 local terms energy: -161.922100 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -595.609996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882639 (E_RNA) where: Base-Base interactions energy: -437.716 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.005 local terms energy: -158.161473 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.846 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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -596.027092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.456276 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.041 local terms energy: -163.132401 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.950436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195267 (E_RNA) where: Base-Base interactions energy: -429.614 where: short stacking energy: -164.717 Base-Backbone interact. energy: 0.277 local terms energy: -150.858365 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -576.822684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.822684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110506 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.002 local terms energy: -157.065509 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.779 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -556.526207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.728829 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.255 local terms energy: -150.038739 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -553.712491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.712491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342902 (E_RNA) where: Base-Base interactions energy: -407.294 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.001 local terms energy: -147.047524 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -556.322346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862809 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.240 local terms energy: -153.631036 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -530.847798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.847798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.567530 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.005 local terms energy: -137.685915 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -474.394834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.394834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.252217 (E_RNA) where: Base-Base interactions energy: -364.153 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.237 local terms energy: -110.861628 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -599.396078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524069 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.001 local terms energy: -158.160437 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -592.283563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370060 (E_RNA) where: Base-Base interactions energy: -437.979 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.001 local terms energy: -154.390624 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.067 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.884433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.884433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126162 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.005 local terms energy: -155.521560 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -587.810876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.810876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.878046 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.001 local terms energy: -165.931092 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -571.536230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934277 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -166.921 Base-Backbone interact. energy: 0.932 local terms energy: -144.234776 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -573.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.451679 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.001 local terms energy: -150.776219 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.008 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -560.628445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935925 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.042 local terms energy: -140.255507 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -547.990076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.990076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349726 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.003 local terms energy: -143.552290 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -541.295912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.295912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.850301 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -150.889 Base-Backbone interact. energy: 1.503 local terms energy: -152.312952 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -480.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.572851 (E_RNA) where: Base-Base interactions energy: -366.493 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.577 local terms energy: -114.502717 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -32.545 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -607.359786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.359786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500023 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.000 local terms energy: -166.223951 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -51.150 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -590.872583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101560 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.002 local terms energy: -158.845805 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.534 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -593.016118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137840 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -174.558 Base-Backbone interact. energy: -0.000 local terms energy: -153.004596 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.529 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -583.748699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.748699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254186 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.004 local terms energy: -163.855416 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -574.375654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633533 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.240 local terms energy: -149.302739 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -52.186 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -570.168624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.168624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.586288 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.000 local terms energy: -156.358989 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -567.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.480672 (E_RNA) where: Base-Base interactions energy: -413.118 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.587 local terms energy: -154.775846 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -546.662639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.662639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.009704 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.602 local terms energy: -139.691687 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -556.983464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228336 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.040 local terms energy: -144.902029 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -465.892702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.945914 (E_RNA) where: Base-Base interactions energy: -357.938 where: short stacking energy: -133.622 Base-Backbone interact. energy: 1.957 local terms energy: -116.964832 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 7.053 (S_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: 299 Temperature: 0.900000 Total energy: -600.465782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.465782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651946 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.044 local terms energy: -161.414500 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -594.904970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.904970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019834 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.002 local terms energy: -159.991940 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.883 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -592.433332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.539761 (E_RNA) where: Base-Base interactions energy: -428.453 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.004 local terms energy: -164.081774 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.292 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: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -584.495434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.495434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.809842 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.002 local terms energy: -152.536817 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.716 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: 299 Temperature: 1.100000 Total energy: -569.738768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.738768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.079388 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.293 local terms energy: -143.476269 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -556.139028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.345910 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.001 local terms energy: -134.905416 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -565.848198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.848198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475582 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.001 local terms energy: -152.149415 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -550.025919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429761 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.003 local terms energy: -139.240765 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -47.382 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -554.435486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.754935 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.306 local terms energy: -140.818870 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -50.622 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -464.005603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.005603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.560035 (E_RNA) where: Base-Base interactions energy: -335.815 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.148 local terms energy: -129.597111 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -602.611132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.611132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952382 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.007 local terms energy: -162.875647 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -595.506827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578948 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.000 local terms energy: -170.703809 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -579.937700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074254 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.002 local terms energy: -156.893664 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.915 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: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -592.559835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038673 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.001 local terms energy: -158.689388 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -573.394144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.593423 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.001 local terms energy: -147.796440 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -570.792718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.113982 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.244 local terms energy: -156.859719 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -50.065 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -553.496966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.496966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.935007 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.002 local terms energy: -140.734513 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -543.194032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387329 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.005 local terms energy: -141.075583 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -46.976 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -477.426059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.426059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.368609 (E_RNA) where: Base-Base interactions energy: -351.881 where: short stacking energy: -129.801 Base-Backbone interact. energy: 1.191 local terms energy: -129.678238 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -525.441177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.441177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267783 (E_RNA) where: Base-Base interactions energy: -387.030 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.166 local terms energy: -139.072471 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -45.731 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -606.087493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285842 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.043 local terms energy: -166.761135 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -592.042957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461056 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.082 local terms energy: -161.956149 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -583.582261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.582261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775827 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.006 local terms energy: -156.747294 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -581.600490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.977451 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.001 local terms energy: -152.360822 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.096 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: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -579.283338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.283338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753380 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.242 local terms energy: -160.319198 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -569.779738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.779738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.511689 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.006 local terms energy: -154.311637 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -571.592633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100373 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.003 local terms energy: -145.101691 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -541.180028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.180028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661490 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.009 local terms energy: -131.465761 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -482.499720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.499720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948064 (E_RNA) where: Base-Base interactions energy: -357.915 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.365 local terms energy: -125.667470 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.448 (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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -540.407947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.407947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.868927 (E_RNA) where: Base-Base interactions energy: -392.490 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.003 local terms energy: -148.376717 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.449861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.449861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578541 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.060 local terms energy: -169.530792 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -52.360 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: 302 Temperature: 0.950000 Total energy: -597.180746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.180746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339506 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.001 local terms energy: -166.431826 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -50.257 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -583.208350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558042 (E_RNA) where: Base-Base interactions energy: -425.068 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.001 local terms energy: -158.489224 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -48.652 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -581.596809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960549 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.004 local terms energy: -150.320364 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -572.085497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.341456 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.001 local terms energy: -163.335667 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -573.345569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.345569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.669292 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.122 local terms energy: -153.960416 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -538.106577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.545301 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.057 local terms energy: -145.093707 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -565.512369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.741144 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.008 local terms energy: -158.998959 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -526.544766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.544766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.721031 (E_RNA) where: Base-Base interactions energy: -381.837 where: short stacking energy: -141.799 Base-Backbone interact. energy: -0.002 local terms energy: -147.047955 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -473.243845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.243845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.250163 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.035 local terms energy: -115.629144 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -598.876751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.876751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.265154 (E_RNA) where: Base-Base interactions energy: -438.892 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.002 local terms energy: -160.370749 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.438 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: 303 Temperature: 0.950000 Total energy: -584.075687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.075687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.117519 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.039 local terms energy: -162.553857 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -579.863093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.863093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.892055 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.011 local terms energy: -149.427055 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -581.443082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.443082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643962 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.016 local terms energy: -152.600680 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -582.072666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.072666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388497 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.002 local terms energy: -153.961189 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -563.229646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619962 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.004 local terms energy: -159.229987 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -539.841324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630789 (E_RNA) where: Base-Base interactions energy: -395.420 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.010 local terms energy: -145.201127 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -46.133 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -555.999048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.999048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480743 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.122 local terms energy: -143.564645 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.305 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: 303 Temperature: 1.300000 Total energy: -522.760360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.760360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.352384 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.246 local terms energy: -138.202020 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -460.794124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.794124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.859512 (E_RNA) where: Base-Base interactions energy: -352.026 where: short stacking energy: -123.917 Base-Backbone interact. energy: 6.015 local terms energy: -118.848158 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -581.587585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649828 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.045 local terms energy: -161.624760 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -598.223487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352421 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.005 local terms energy: -155.921807 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -589.101709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.101709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.311128 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.001 local terms energy: -157.952221 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -580.957492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207278 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.003 local terms energy: -158.060461 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -582.953501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.331312 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.002 local terms energy: -159.402121 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -51.323 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -561.043077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.043077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.754274 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.005 local terms energy: -150.694741 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -549.191454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.191454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.535095 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.157 local terms energy: -139.611226 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -550.973031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180485 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.001 local terms energy: -144.390896 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -51.145 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: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -546.555359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.555359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357773 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.028 local terms energy: -141.422858 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -482.057291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.057291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683399 (E_RNA) where: Base-Base interactions energy: -355.737 where: short stacking energy: -132.013 Base-Backbone interact. energy: 1.564 local terms energy: -129.511103 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -593.880981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005917 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.003 local terms energy: -156.091054 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -600.966205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.966205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049007 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.000 local terms energy: -163.030409 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -590.110745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.252696 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.126 local terms energy: -154.502537 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.118 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -586.367977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696915 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.001 local terms energy: -154.538548 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -570.675941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273099 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.012 local terms energy: -151.521377 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.597 (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: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -555.497233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736573 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.007 local terms energy: -146.318072 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -565.987103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162928 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.001 local terms energy: -152.078110 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -529.610038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.610038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.891796 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.009 local terms energy: -136.236987 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -545.952031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.952031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.132345 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.005 local terms energy: -143.270651 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -49.562 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -461.955451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.955451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.387412 (E_RNA) where: Base-Base interactions energy: -343.756 where: short stacking energy: -124.108 Base-Backbone interact. energy: 0.698 local terms energy: -122.329124 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -593.012969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444270 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.003 local terms energy: -159.317712 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -591.552442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673139 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.000 local terms energy: -160.577207 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.844 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -588.507592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.507592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638811 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.003 local terms energy: -161.834171 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -573.708347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845003 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.004 local terms energy: -153.263436 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -565.679123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113459 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.015 local terms energy: -151.903783 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -562.550697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.550697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838693 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.007 local terms energy: -150.873127 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -542.365895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.365895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036399 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.001 local terms energy: -143.476712 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -545.504003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.504003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.869088 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.126 local terms energy: -147.382001 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -45.672 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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -544.152739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.152739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497680 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.007 local terms energy: -131.013305 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -47.053 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -458.964448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.964448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.196999 (E_RNA) where: Base-Base interactions energy: -355.924 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.699 local terms energy: -108.573472 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 6.233 (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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.129043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.129043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282322 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -169.747 Base-Backbone interact. energy: 0.171 local terms energy: -166.234366 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -594.775835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.775835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833489 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.022 local terms energy: -162.676366 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -51.658 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: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -593.771885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861302 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.003 local terms energy: -162.294025 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -564.095055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713654 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.043 local terms energy: -144.833238 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -575.587615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735798 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.002 local terms energy: -144.542515 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -557.769028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.976040 (E_RNA) where: Base-Base interactions energy: -402.465 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.003 local terms energy: -155.508617 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -537.391602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.391602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080154 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.021 local terms energy: -140.561346 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -550.317877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.317877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.263117 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.081 local terms energy: -140.131974 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -544.295940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.295940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824649 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.585 local terms energy: -134.263816 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -471.084693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.084693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.736137 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -135.457 Base-Backbone interact. energy: 5.435 local terms energy: -119.940360 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -596.973590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054219 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.029 local terms energy: -161.975086 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -50.418 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -591.495013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.495013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.537963 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.000 local terms energy: -157.626408 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -585.471853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894893 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.003 local terms energy: -158.933622 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.208 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: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -592.564921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718697 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.002 local terms energy: -165.542927 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -588.027712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.456885 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.124 local terms energy: -162.732433 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.824 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -565.650325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.974011 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.284 local terms energy: -149.127521 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -557.013092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185071 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.001 local terms energy: -143.402961 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -535.540728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.540728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.552360 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.005 local terms energy: -135.454408 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -545.068560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.068560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487666 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.006 local terms energy: -150.904635 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -461.992776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.992776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.094290 (E_RNA) where: Base-Base interactions energy: -342.152 where: short stacking energy: -126.997 Base-Backbone interact. energy: 1.129 local terms energy: -122.423875 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -595.687281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.846596 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.019 local terms energy: -164.368387 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.130 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.201906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.201906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426338 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.045 local terms energy: -167.685750 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.949 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -589.028134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.028134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387007 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.001 local terms energy: -167.372342 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -571.262732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450773 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.223 local terms energy: -153.506759 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -591.301776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595107 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.000 local terms energy: -161.848939 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -566.532744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576339 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.001 local terms energy: -144.485458 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -49.567 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -557.226906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612518 (E_RNA) where: Base-Base interactions energy: -417.239 where: short stacking energy: -159.377 Base-Backbone interact. energy: 0.421 local terms energy: -140.795491 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -550.640646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.865810 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.003 local terms energy: -142.122857 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.085 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: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -547.498384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.498384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884301 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.005 local terms energy: -135.058477 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -476.638601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.638601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.066799 (E_RNA) where: Base-Base interactions energy: -352.862 where: short stacking energy: -134.856 Base-Backbone interact. energy: 0.148 local terms energy: -126.352338 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.403310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.530526 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.046 local terms energy: -168.863248 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -593.649127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024372 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.170 local terms energy: -159.724273 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -599.031522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325554 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.003 local terms energy: -168.650667 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -580.618418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747497 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.003 local terms energy: -146.857298 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -571.946182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.946182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156398 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.003 local terms energy: -151.119240 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -575.125855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.404384 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.041 local terms energy: -156.245653 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.439 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: 310 Temperature: 1.200000 Total energy: -546.534407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820291 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.045 local terms energy: -130.336203 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -48.435 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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -541.554205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.554205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.306912 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.002 local terms energy: -150.452393 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -555.307883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.625717 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.001 local terms energy: -136.689121 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -475.896730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.896730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.321091 (E_RNA) where: Base-Base interactions energy: -355.891 where: short stacking energy: -140.035 Base-Backbone interact. energy: 0.412 local terms energy: -122.842293 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -9.021 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -597.020083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.020083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.387112 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.001 local terms energy: -162.184789 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -52.295 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -596.533475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.533475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625562 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.159 local terms energy: -160.156348 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -588.121979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193937 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.037 local terms energy: -162.053231 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -583.073771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.367513 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.002 local terms energy: -156.087230 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -576.887075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043821 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.001 local terms energy: -158.333913 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.028891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362933 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.000 local terms energy: -152.970375 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -559.333492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955755 (E_RNA) where: Base-Base interactions energy: -409.037 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.018 local terms energy: -150.901083 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -536.361918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.361918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756284 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.448 local terms energy: -147.214924 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -49.020 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -535.084863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.084863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.870320 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.015 local terms energy: -143.615842 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -466.782689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.782689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.033927 (E_RNA) where: Base-Base interactions energy: -347.412 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.052 local terms energy: -124.570010 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 5.251 (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: 312 Temperature: 0.900000 Total energy: -595.451990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.725398 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.000 local terms energy: -161.970332 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.915 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -593.544231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740765 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.002 local terms energy: -163.876167 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -584.699756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101320 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.000 local terms energy: -166.424921 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.925 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: 312 Temperature: 1.050000 Total energy: -583.091438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.091438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309560 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.002 local terms energy: -155.371480 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -574.568874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.568874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160086 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.045 local terms energy: -160.311378 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -573.311505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479814 (E_RNA) where: Base-Base interactions energy: -408.942 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.289 local terms energy: -164.248894 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -557.914245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013785 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.001 local terms energy: -151.689550 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -544.889800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814696 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.009 local terms energy: -150.997310 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -493.424435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.424435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.123184 (E_RNA) where: Base-Base interactions energy: -364.858 where: short stacking energy: -131.288 Base-Backbone interact. energy: 2.420 local terms energy: -132.685061 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -536.777855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.777855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.344209 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.002 local terms energy: -142.380430 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -601.860623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.927836 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.000 local terms energy: -162.585673 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -597.088553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320470 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.000 local terms energy: -162.512470 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -52.466 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: 313 Temperature: 1.000000 Total energy: -588.119655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.119655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.458391 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.001 local terms energy: -154.308779 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -575.177718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389547 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.044 local terms energy: -148.281526 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -569.522726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.522726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241149 (E_RNA) where: Base-Base interactions energy: -422.002 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.041 local terms energy: -148.198294 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -571.041531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.041531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.330952 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.001 local terms energy: -157.069633 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -557.201312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.201312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.746575 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.006 local terms energy: -142.816582 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -46.103 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -502.735528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.735528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.828896 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.437 local terms energy: -143.132024 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -542.249612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.249612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910837 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.002 local terms energy: -135.586192 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -526.387857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.387857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.070285 (E_RNA) where: Base-Base interactions energy: -394.418 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.053 local terms energy: -132.677376 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -597.517612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884734 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.003 local terms energy: -165.759054 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.973 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -599.716584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.716584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.915771 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.000 local terms energy: -165.665429 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.043 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -581.688106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.688106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.092579 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.001 local terms energy: -154.036231 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.851 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: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -579.823214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.823214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371332 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.008 local terms energy: -159.981966 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -571.684737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008036 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.239 local terms energy: -147.916416 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -566.182446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562897 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.002 local terms energy: -150.283787 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -570.863196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.863196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.065981 (E_RNA) where: Base-Base interactions energy: -414.038 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.007 local terms energy: -157.021427 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -494.854913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.854913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.070485 (E_RNA) where: Base-Base interactions energy: -357.637 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.834 local terms energy: -138.599465 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -550.740520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.740520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053952 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.034 local terms energy: -146.723909 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -527.148233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.148233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.471653 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.158 local terms energy: -129.394127 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -600.125672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600081 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.009 local terms energy: -167.018438 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -51.190 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -597.136557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342529 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.002 local terms energy: -162.395061 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -581.967452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027309 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.012243 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -583.010395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489055 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -156.018220 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -560.148695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241510 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -158.227 Base-Backbone interact. energy: 1.130 local terms energy: -142.764603 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -574.543328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.543328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445080 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.001 local terms energy: -152.632708 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -539.303141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.303141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.794869 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -158.651 Base-Backbone interact. energy: 0.473 local terms energy: -131.976136 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -545.271750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.271750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.462266 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.024 local terms energy: -141.855024 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -497.886624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.886624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.454449 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.260 local terms energy: -129.201882 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -528.206259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.206259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.797940 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -148.765 Base-Backbone interact. energy: 0.375 local terms energy: -133.986851 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 1.592 (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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -608.925483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.925483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.032073 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.003 local terms energy: -172.724929 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -51.773 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: 316 Temperature: 0.950000 Total energy: -594.109444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.157620 (E_RNA) where: Base-Base interactions energy: -430.216 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.001 local terms energy: -164.979986 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -592.124544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296817 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -158.203581 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -580.943709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.943709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190773 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.012 local terms energy: -150.094725 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -578.099368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.099368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428510 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.280 local terms energy: -151.170511 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -569.534330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745790 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.002 local terms energy: -154.005790 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -543.681646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.681646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005062 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.005 local terms energy: -127.393698 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -530.575320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.575320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.594007 (E_RNA) where: Base-Base interactions energy: -393.392 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.003 local terms energy: -138.588776 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -549.142969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.207619 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.003 local terms energy: -158.822548 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.777 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: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -462.556010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.556010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.057036 (E_RNA) where: Base-Base interactions energy: -336.590 where: short stacking energy: -123.774 Base-Backbone interact. energy: -1.576 local terms energy: -125.891018 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -595.808796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976898 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.004 local terms energy: -167.105674 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.217 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -592.663855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.663855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855692 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.003 local terms energy: -156.310819 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.908 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: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -599.326406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450331 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.285 local terms energy: -160.670006 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -580.379727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.080821 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.011 local terms energy: -158.057028 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -573.134322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521034 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.010 local terms energy: -149.394820 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -51.236 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: 317 Temperature: 1.150000 Total energy: -561.022677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.022677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492303 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.005 local terms energy: -143.524253 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -562.261580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.261580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561947 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.001 local terms energy: -136.789585 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -539.819417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.365126 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.008 local terms energy: -136.578375 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -530.393946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.393946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.866945 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.003 local terms energy: -132.319907 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -483.617613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.617613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815293 (E_RNA) where: Base-Base interactions energy: -350.336 where: short stacking energy: -125.939 Base-Backbone interact. energy: 1.285 local terms energy: -138.991010 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 4.198 (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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -588.475180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769066 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.239 local terms energy: -159.734891 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.578698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063420 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.280 local terms energy: -162.318457 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.478 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -591.124517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.305503 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.156 local terms energy: -159.468894 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -574.511736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211587 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.002 local terms energy: -153.971742 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -567.169739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366878 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.006 local terms energy: -150.772590 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -560.441315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554907 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.011 local terms energy: -132.673119 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -556.524909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887542 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.027 local terms energy: -151.024900 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -548.453927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.453927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.704694 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.001 local terms energy: -134.781137 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -497.027070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.027070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.897437 (E_RNA) where: Base-Base interactions energy: -352.063 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.323 local terms energy: -145.928094 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -539.971089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.971089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960382 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.007 local terms energy: -138.349106 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -601.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.229475 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.000 local terms energy: -173.499423 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -592.531143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824801 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.001 local terms energy: -164.083173 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.266 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -585.434706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767519 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -145.750757 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -578.024152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386287 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.004 local terms energy: -154.978705 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -573.919153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.919153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299018 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -165.332 Base-Backbone interact. energy: 0.147 local terms energy: -150.063347 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -560.452932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.536001 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.001 local terms energy: -139.361076 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -47.447 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: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -556.893079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009907 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.006 local terms energy: -146.182320 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -544.027023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499857 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.160 local terms energy: -131.739679 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -490.772383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.772383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012068 (E_RNA) where: Base-Base interactions energy: -369.027 where: short stacking energy: -135.890 Base-Backbone interact. energy: -1.053 local terms energy: -122.931261 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -524.964489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.964489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.940971 (E_RNA) where: Base-Base interactions energy: -399.771 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.284 local terms energy: -125.886484 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -45.989 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -601.054605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.533047 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.003 local terms energy: -166.188276 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -592.417414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.763815 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.126 local terms energy: -155.799390 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -577.251494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.365569 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.003 local terms energy: -153.152177 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -581.305944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656689 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.001 local terms energy: -153.291694 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -566.973902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.973902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701925 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.007 local terms energy: -152.531993 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -570.159531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629703 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.003 local terms energy: -158.088351 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -557.751203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068614 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.240 local terms energy: -152.747920 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.020 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -545.042289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285334 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.005 local terms energy: -139.229665 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -534.084242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.084242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.272090 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.295 local terms energy: -130.079289 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -46.220 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -474.528949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.528949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.110444 (E_RNA) where: Base-Base interactions energy: -351.021 where: short stacking energy: -136.733 Base-Backbone interact. energy: 2.649 local terms energy: -130.737863 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -602.001917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.001917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386568 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.001 local terms energy: -168.666399 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -52.262 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -584.136130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.277958 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.001 local terms energy: -154.887184 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -596.738564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863458 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.003 local terms energy: -153.481515 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -577.408103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690986 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.157 local terms energy: -149.379516 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -45.932 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -566.451853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573974 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.002 local terms energy: -148.014877 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -560.657280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.243453 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -160.559 Base-Backbone interact. energy: 0.312 local terms energy: -148.054260 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -566.165704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.165704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040392 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.005 local terms energy: -142.128953 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -544.700716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.700716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011013 (E_RNA) where: Base-Base interactions energy: -405.186 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.025 local terms energy: -139.866862 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -531.666700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.666700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.172496 (E_RNA) where: Base-Base interactions energy: -397.555 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.033 local terms energy: -134.585026 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -466.420692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.420692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.672163 (E_RNA) where: Base-Base interactions energy: -348.220 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.729 local terms energy: -121.572112 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -602.503350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861192 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.001 local terms energy: -163.447332 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -591.282657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.282657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651553 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.246 local terms energy: -163.970543 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -593.656417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.656417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.759351 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.001 local terms energy: -158.520691 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -576.554791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167620 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.046 local terms energy: -149.051032 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -578.586824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040204 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.001 local terms energy: -153.669442 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -562.528081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756917 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.001 local terms energy: -151.210637 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -49.061 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: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -553.691169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075162 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.002 local terms energy: -138.758376 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -557.765480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.765480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200941 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.045 local terms energy: -147.835633 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.544 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -548.611735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.611735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.412645 (E_RNA) where: Base-Base interactions energy: -408.728 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.006 local terms energy: -140.678647 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -471.848776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.848776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.109661 (E_RNA) where: Base-Base interactions energy: -361.451 where: short stacking energy: -137.206 Base-Backbone interact. energy: 2.076 local terms energy: -116.595890 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -611.201273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.201273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.301324 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.001 local terms energy: -168.239795 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -52.665 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: 323 Temperature: 0.950000 Total energy: -597.847841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105900 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.001 local terms energy: -164.895341 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -592.000301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202801 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.123 local terms energy: -165.659862 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -596.349052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594597 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.002 local terms energy: -162.991515 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -47.910 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -573.206563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524454 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.004 local terms energy: -156.256599 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -563.866184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.943500 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.043 local terms energy: -144.178858 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -570.495167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605018 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.002 local terms energy: -154.934001 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -551.610857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.610857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.831477 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.002 local terms energy: -142.739571 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -539.564050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.376439 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.589 local terms energy: -136.189181 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -461.198573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.198573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.918793 (E_RNA) where: Base-Base interactions energy: -343.527 where: short stacking energy: -117.998 Base-Backbone interact. energy: 3.868 local terms energy: -127.686837 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -613.140694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.140694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.199900 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.001 local terms energy: -165.328563 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -598.531491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.531491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.840475 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.001 local terms energy: -159.965799 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -600.367915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.837561 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -170.269 Base-Backbone interact. energy: 1.033 local terms energy: -163.597589 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -585.705058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.907137 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.211 local terms energy: -160.285477 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -571.416480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.416480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.829213 (E_RNA) where: Base-Base interactions energy: -418.698 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -153.130476 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -562.414639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.414639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.614164 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.123 local terms energy: -153.358382 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -559.242766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.242766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577348 (E_RNA) where: Base-Base interactions energy: -416.655 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.123 local terms energy: -142.799577 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -548.455330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.455330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799664 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.004 local terms energy: -143.200578 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -551.820637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.820637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.360185 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.001 local terms energy: -145.245418 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -460.768304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.768304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.900023 (E_RNA) where: Base-Base interactions energy: -341.079 where: short stacking energy: -124.825 Base-Backbone interact. energy: 0.099 local terms energy: -126.046611 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -601.513177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784293 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -168.123 Base-Backbone interact. energy: 1.348 local terms energy: -174.735023 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -596.853686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.853686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939207 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -170.577 Base-Backbone interact. energy: 0.188 local terms energy: -158.736368 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -581.675089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.675089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928261 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.217 local terms energy: -158.098541 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -564.403993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033559 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -151.590376 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -576.427650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.427650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031989 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.000 local terms energy: -155.713414 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.283 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: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -559.222287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684502 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.355 local terms energy: -150.574021 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -556.633518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.633518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867672 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.000 local terms energy: -151.030301 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -549.529833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953716 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.042 local terms energy: -145.117430 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -538.243780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.243780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.005069 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.001 local terms energy: -140.998115 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -451.065836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.065836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.402377 (E_RNA) where: Base-Base interactions energy: -339.638 where: short stacking energy: -126.327 Base-Backbone interact. energy: -0.241 local terms energy: -113.950043 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -610.053642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.053642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.310510 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.008 local terms energy: -168.554852 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.389 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -593.709987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.709987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740340 (E_RNA) where: Base-Base interactions energy: -435.227 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.002 local terms energy: -158.511310 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -577.745496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045404 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -144.633119 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -577.627138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.627138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975832 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -159.361 Base-Backbone interact. energy: 0.179 local terms energy: -154.726486 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -572.929389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131022 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.002 local terms energy: -157.006279 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -575.620223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801034 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.001 local terms energy: -148.133973 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -49.446 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -559.442169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.442169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763551 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.006 local terms energy: -140.788482 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -551.724292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.724292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.179442 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.384 local terms energy: -143.630877 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -477.549036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.549036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.504694 (E_RNA) where: Base-Base interactions energy: -347.776 where: short stacking energy: -118.862 Base-Backbone interact. energy: 2.127 local terms energy: -133.422529 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -532.992289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625095 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.006 local terms energy: -135.455614 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -599.477430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.477430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.760773 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -165.671879 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.292200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421301 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.157 local terms energy: -164.331173 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -576.337238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.337238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713850 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.002 local terms energy: -154.077763 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -578.405024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572269 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.002 local terms energy: -153.959906 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -578.961464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.961464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161113 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.001 local terms energy: -153.120403 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -571.480887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.480887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.754701 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.001 local terms energy: -151.042907 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -559.367238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.958085 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.001 local terms energy: -145.347920 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.930 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -545.975152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.408572 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -155.227 Base-Backbone interact. energy: 0.559 local terms energy: -143.087787 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -485.670168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.670168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.283019 (E_RNA) where: Base-Base interactions energy: -369.551 where: short stacking energy: -139.102 Base-Backbone interact. energy: 3.034 local terms energy: -124.260355 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -533.872115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.399433 (E_RNA) where: Base-Base interactions energy: -398.327 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.005 local terms energy: -136.372195 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.527 (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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -603.823443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.063989 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.002 local terms energy: -169.923084 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.688 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: 328 Temperature: 0.950000 Total energy: -588.171146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.171146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250676 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.287 local terms energy: -163.170518 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -49.410 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -582.116522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400580 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.195 local terms energy: -160.602756 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -572.732955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883246 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.000 local terms energy: -150.967562 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.155 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -582.014991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.014991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.238775 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.002 local terms energy: -152.201929 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -51.150 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -576.743994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.743994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.042065 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.001 local terms energy: -157.914311 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -559.733882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.733882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188714 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.157 local terms energy: -148.337209 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.839 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -568.799287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015570 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.047 local terms energy: -159.577387 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -555.105105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.105105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336882 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.001 local terms energy: -143.263592 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -457.275029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.275029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.710836 (E_RNA) where: Base-Base interactions energy: -344.464 where: short stacking energy: -127.676 Base-Backbone interact. energy: 0.616 local terms energy: -115.626786 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.251694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568258 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.001 local terms energy: -156.946467 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.741 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -600.798236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065753 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.021 local terms energy: -166.770303 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -52.291 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: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -589.428319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.701584 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -164.467 Base-Backbone interact. energy: 0.806 local terms energy: -158.901687 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -586.198275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.198275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.299695 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.005 local terms energy: -154.565508 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.762 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: 329 Temperature: 1.100000 Total energy: -569.151915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.151915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294560 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.002 local terms energy: -152.936734 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -564.147357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359377 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.001 local terms energy: -141.954361 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -560.452427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.998069 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.280 local terms energy: -144.698566 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -559.229272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.229272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401269 (E_RNA) where: Base-Base interactions energy: -417.539 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.159 local terms energy: -141.703552 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.389 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: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -542.050542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.227773 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.007 local terms energy: -131.292854 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -473.309991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.309991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.988643 (E_RNA) where: Base-Base interactions energy: -363.002 where: short stacking energy: -129.101 Base-Backbone interact. energy: 3.351 local terms energy: -114.775143 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -598.495672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620218 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.001 local terms energy: -163.482058 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -595.708413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.708413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.067943 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.282 local terms energy: -168.380868 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -52.842 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: 330 Temperature: 1.000000 Total energy: -591.831164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559038 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.122 local terms energy: -168.309870 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -570.593000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319926 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.001 local terms energy: -154.452975 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -573.373916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533180 (E_RNA) where: Base-Base interactions energy: -431.256 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.009 local terms energy: -142.267712 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -563.793036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009309 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.008 local terms energy: -144.858615 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -557.109810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.109810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651716 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.005 local terms energy: -149.483875 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -547.472265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.852277 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.002 local terms energy: -130.745296 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -558.380796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.380796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.698272 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.003 local terms energy: -153.001468 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -480.056476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.056476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.075034 (E_RNA) where: Base-Base interactions energy: -364.863 where: short stacking energy: -137.928 Base-Backbone interact. energy: 1.615 local terms energy: -118.827545 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -594.087031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.362924 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.001 local terms energy: -157.836907 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -592.999364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.999364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388871 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.280 local terms energy: -166.807735 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -585.451682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945545 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.000 local terms energy: -163.226930 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.857 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: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -580.308378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.308378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.746460 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.001 local terms energy: -148.454494 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.378 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -565.660055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.660055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.184388 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.124 local terms energy: -145.415607 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -577.388056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760319 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.001 local terms energy: -163.538801 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -549.461132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.847941 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.243 local terms energy: -146.593055 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -560.322360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652509 (E_RNA) where: Base-Base interactions energy: -410.572 where: short stacking energy: -157.625 Base-Backbone interact. energy: 0.404 local terms energy: -150.484528 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -541.162432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.162432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.890846 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.001 local terms energy: -151.652626 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -458.789795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.789795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.119376 (E_RNA) where: Base-Base interactions energy: -340.292 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.252 local terms energy: -120.575603 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -600.765016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970992 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.001 local terms energy: -170.875162 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -587.314057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619519 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.164 local terms energy: -163.048425 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -585.774980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585403 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.002 local terms energy: -155.544528 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -577.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.960014 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.001 local terms energy: -149.113893 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -51.505 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -577.058063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.058063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286465 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.001 local terms energy: -156.256940 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -574.578802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011130 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.167 local terms energy: -150.319815 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.432 (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: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -557.913614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.913614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.275036 (E_RNA) where: Base-Base interactions energy: -406.388 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.242 local terms energy: -151.645234 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -47.880 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: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -558.399874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.399874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.710204 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.014 local terms energy: -146.831388 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -47.945 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: 332 Temperature: 1.300000 Total energy: -538.367783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.367783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035307 (E_RNA) where: Base-Base interactions energy: -396.475 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.001 local terms energy: -143.519351 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -459.913043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.913043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.758287 (E_RNA) where: Base-Base interactions energy: -339.048 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.011 local terms energy: -124.699754 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -603.617559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932828 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.002 local terms energy: -173.228816 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -598.607210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148252 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -167.690 Base-Backbone interact. energy: 0.495 local terms energy: -165.034051 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.581 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -594.167853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445353 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.002 local terms energy: -174.338081 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -580.860721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949543 (E_RNA) where: Base-Base interactions energy: -426.733 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.001 local terms energy: -154.215644 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.205 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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -575.450503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.580891 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.206 local terms energy: -156.009083 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -571.183702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.183702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450196 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.011 local terms energy: -156.993258 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -45.453 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -562.599760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.599760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841219 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.123 local terms energy: -146.548700 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -555.029153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555564 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.223 local terms energy: -151.067014 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -543.326274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.326274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583941 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.254 local terms energy: -155.242602 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -460.249104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.249104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.543730 (E_RNA) where: Base-Base interactions energy: -339.182 where: short stacking energy: -126.819 Base-Backbone interact. energy: 1.876 local terms energy: -126.337503 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -603.772910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.206154 (E_RNA) where: Base-Base interactions energy: -447.494 where: short stacking energy: -176.122 Base-Backbone interact. energy: -0.003 local terms energy: -156.709711 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -49.674 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: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -590.359192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548576 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.002 local terms energy: -156.476510 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.938 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.332096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382283 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.130 local terms energy: -172.629434 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.341161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514362 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.041 local terms energy: -158.756384 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -574.845990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.845990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194612 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.000 local terms energy: -156.629618 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.409 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -555.183843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.183843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730469 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.063 local terms energy: -145.881373 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -48.853 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -561.103114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.103114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.280670 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.002 local terms energy: -145.028766 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -45.686 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -547.268577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.268577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776692 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.002 local terms energy: -142.400860 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.887 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: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -549.272087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.272087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.211805 (E_RNA) where: Base-Base interactions energy: -402.845 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.578 local terms energy: -146.788751 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -446.297846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.297846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.819662 (E_RNA) where: Base-Base interactions energy: -326.031 where: short stacking energy: -123.352 Base-Backbone interact. energy: 0.498 local terms energy: -123.286337 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 2.522 (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: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -601.211079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269028 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.000 local terms energy: -175.538616 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -588.871702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165238 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.004 local terms energy: -166.207219 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -593.723197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.723197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924014 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.016 local terms energy: -164.577480 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -586.978489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.135351 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -155.595375 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -567.363387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582910 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.279 local terms energy: -156.477823 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -561.229145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.229145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641373 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -160.355 Base-Backbone interact. energy: 0.085 local terms energy: -145.370833 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -49.315 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -560.669454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.669454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978361 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.002 local terms energy: -149.108775 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.970 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -535.547838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.547838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.762510 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.009 local terms energy: -130.640475 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -45.937 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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -546.934633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.934633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839689 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.001 local terms energy: -145.190985 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -445.798001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.798001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.396030 (E_RNA) where: Base-Base interactions energy: -334.047 where: short stacking energy: -128.568 Base-Backbone interact. energy: 2.494 local terms energy: -123.843564 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 9.598 (S_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: -602.791121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.121592 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.000 local terms energy: -167.785993 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.715 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -600.168432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.168432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579879 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.001 local terms energy: -165.990638 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.005 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: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -581.881674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.192513 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.013 local terms energy: -169.798109 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -52.035 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -585.158439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.158439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283437 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.042 local terms energy: -149.000352 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -48.437 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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -570.741760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.741760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945738 (E_RNA) where: Base-Base interactions energy: -415.462 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.000 local terms energy: -155.482827 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -558.594371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882196 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.700 local terms energy: -137.990790 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -568.758545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.758545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035974 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.287 local terms energy: -156.190153 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -560.205729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805119 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.001 local terms energy: -138.896950 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -551.336197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665528 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.122 local terms energy: -139.306377 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -428.138635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.138635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.986750 (E_RNA) where: Base-Base interactions energy: -308.317 where: short stacking energy: -117.690 Base-Backbone interact. energy: 1.204 local terms energy: -125.874465 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 4.848 (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: 337 Temperature: 0.900000 Total energy: -602.338293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579817 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.000 local terms energy: -174.017664 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.319 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -591.132258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.359498 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.000 local terms energy: -164.515887 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.481 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -589.781907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.781907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090168 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.001 local terms energy: -158.304982 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -26.906 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: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -585.282074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.527793 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.592 local terms energy: -163.787029 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -47.241 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -574.138693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205851 (E_RNA) where: Base-Base interactions energy: -432.462 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.003 local terms energy: -141.740275 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.284 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -560.295965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.295965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.601318 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.013 local terms energy: -140.482288 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -50.747 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: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -564.660230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.660230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047250 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.005 local terms energy: -143.572291 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -562.011352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.011352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299521 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.015 local terms energy: -144.054773 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -540.994583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.994583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211965 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.001 local terms energy: -135.022781 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -430.765747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.765747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.985441 (E_RNA) where: Base-Base interactions energy: -316.643 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.576 local terms energy: -116.766521 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -601.540351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.540351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.885559 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.004 local terms energy: -163.785498 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -593.237685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574712 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.279 local terms energy: -164.395147 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -583.627863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786122 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.003 local terms energy: -154.540474 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -583.573102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.004715 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.005 local terms energy: -162.545420 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -48.232 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -570.641770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.823173 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.005 local terms energy: -145.492631 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.120 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -572.134543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345138 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.001 local terms energy: -153.662745 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -559.222776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432190 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.035 local terms energy: -150.786248 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -554.606301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.606301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.284783 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.003 local terms energy: -144.962487 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.761 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -539.946731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.946731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.449858 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.006 local terms energy: -144.416288 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -464.171130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.171130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.973228 (E_RNA) where: Base-Base interactions energy: -357.826 where: short stacking energy: -133.182 Base-Backbone interact. energy: 0.123 local terms energy: -111.270187 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -6.154 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 4.802 (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: 339 Temperature: 0.900000 Total energy: -597.942813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.942813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.218507 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.011 local terms energy: -161.019901 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -595.634874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.634874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890327 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.004 local terms energy: -165.610786 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -579.570320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694437 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.000 local terms energy: -156.062888 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -582.303586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.394762 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -160.101 Base-Backbone interact. energy: 0.028 local terms energy: -156.203299 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -558.878362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654552 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.001 local terms energy: -143.210153 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -564.423678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.841093 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.149 local terms energy: -152.044421 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -555.534996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.729502 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.008 local terms energy: -135.962329 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -555.610412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.610412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965494 (E_RNA) where: Base-Base interactions energy: -416.917 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.001 local terms energy: -139.047422 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.830 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -546.494328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.905941 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.018 local terms energy: -144.854247 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -541.384908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.384908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.178426 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.004 local terms energy: -141.974129 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.332 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -594.146199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542966 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.005 local terms energy: -159.254236 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -603.750059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051663 (E_RNA) where: Base-Base interactions energy: -439.003 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.248 local terms energy: -164.800173 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -588.895980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085591 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.011 local terms energy: -162.300945 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -579.676266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005393 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -152.820174 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.241 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -572.049588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288046 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.124 local terms energy: -153.186654 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -50.500 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -565.370760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539205 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.000 local terms energy: -145.867227 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -561.393593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.393593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.142838 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.059 local terms energy: -150.608171 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -50.823 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: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -536.183588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.183588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.878214 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.008 local terms energy: -134.886600 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -559.861969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.861969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.297151 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.004 local terms energy: -148.913775 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -529.964925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.964925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.295822 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.007 local terms energy: -125.416984 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -46.132 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: 341 Temperature: 0.900000 Total energy: -596.386170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448813 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.002 local terms energy: -155.015954 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -588.138950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281291 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.003 local terms energy: -159.353791 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.326 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -587.106946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299482 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.127 local terms energy: -153.573217 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -575.176401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408409 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.001 local terms energy: -149.876914 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -579.962697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111651 (E_RNA) where: Base-Base interactions energy: -436.867 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.005 local terms energy: -143.239838 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -573.048051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538910 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.002 local terms energy: -162.357383 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -568.668915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520266 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.000 local terms energy: -155.128880 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -546.850235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013463 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.004 local terms energy: -137.291219 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -48.571 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: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -538.655742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426864 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.004 local terms energy: -140.724119 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -538.932680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.932680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.858655 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.239 local terms energy: -145.465198 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.685302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.878904 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.003 local terms energy: -161.691298 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -593.260203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.260203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485547 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.000 local terms energy: -161.192671 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -586.548550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.548550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.595640 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.001 local terms energy: -161.942867 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -578.519963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.519963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.633868 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.006 local terms energy: -155.684639 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -574.020692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.020692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300321 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.003 local terms energy: -153.470348 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -46.566 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.766151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916603 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.001 local terms energy: -153.966618 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -50.136 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -558.439236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.439236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594444 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -161.396 Base-Backbone interact. energy: 0.201 local terms energy: -140.209145 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -543.283560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.577006 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.003 local terms energy: -142.940007 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -538.202782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.356048 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.281 local terms energy: -131.230760 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -44.505 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: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -534.345641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.345641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.825066 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.270 local terms energy: -138.649123 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -595.639603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.639603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.823170 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.139587 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -595.766129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.766129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134172 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.042 local terms energy: -161.994205 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -594.279578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.555000 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.003 local terms energy: -161.786270 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.091 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: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -585.510750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.510750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725259 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.001 local terms energy: -155.327090 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -575.172927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.172927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.387152 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.415 local terms energy: -152.826436 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -47.259 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -569.729038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096141 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.081 local terms energy: -155.111582 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -581.746406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918126 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.001 local terms energy: -159.656478 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -564.951415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.951415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013968 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.043 local terms energy: -144.652360 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -539.413399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.413399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.691184 (E_RNA) where: Base-Base interactions energy: -400.861 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.631 local terms energy: -138.198991 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.511 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -529.138825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.138825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.581152 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.003 local terms energy: -136.579722 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -43.222 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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -599.899243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.899243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.040640 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.005 local terms energy: -161.646206 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.160 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -599.692268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.692268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.763662 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.001 local terms energy: -161.394512 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -584.299086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714494 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.001 local terms energy: -153.953463 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.762 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -583.415341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.415341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615616 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.002 local terms energy: -158.583653 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -585.220291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.387495 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.001 local terms energy: -168.603487 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -555.522567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.522567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039063 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.043 local terms energy: -142.490633 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -559.390753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.390753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716657 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.034 local terms energy: -157.869611 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -557.898602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.898602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006360 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.012 local terms energy: -148.595159 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -534.987617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570003 (E_RNA) where: Base-Base interactions energy: -394.862 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.003 local terms energy: -140.704137 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.327 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: 344 Temperature: 1.350000 Total energy: -537.249615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.249615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.016159 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.003 local terms energy: -135.217843 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.166491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.166491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.265707 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.005 local terms energy: -164.406564 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.802 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: 345 Temperature: 0.950000 Total energy: -597.141354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.141354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.317782 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.000 local terms energy: -160.924370 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -586.903308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054239 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.000 local terms energy: -161.304807 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -589.418868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.418868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.598479 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.281 local terms energy: -156.268704 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -52.415 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -571.278306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668775 (E_RNA) where: Base-Base interactions energy: -417.732 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.026 local terms energy: -153.910376 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -564.686243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.686243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792099 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.055 local terms energy: -147.467812 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -47.694 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -564.823893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865698 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.007 local terms energy: -147.953965 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -48.951 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: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -553.534028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976207 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.001 local terms energy: -150.284551 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.542 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -544.158015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.158015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.200464 (E_RNA) where: Base-Base interactions energy: -400.172 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.015 local terms energy: -145.013744 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -525.662581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.662581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.045523 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.661 local terms energy: -131.014642 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -599.160297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429380 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.003 local terms energy: -169.598513 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -49.073 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: 346 Temperature: 0.950000 Total energy: -585.454339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.454339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780629 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.002 local terms energy: -160.820054 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -587.383058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.383058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.496459 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -164.292090 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -51.524 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -585.988271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.591582 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.004 local terms energy: -161.771550 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -567.536460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783525 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.026 local terms energy: -146.542951 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -562.742369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.816696 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.001 local terms energy: -146.938117 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -48.721 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -566.113079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.288444 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.003 local terms energy: -151.128526 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -548.854656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.854656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.043217 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.024 local terms energy: -142.017433 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -543.188859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.188859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384696 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.002 local terms energy: -136.091747 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -48.021 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: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -516.400291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739775 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.032 local terms energy: -130.959875 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -594.685753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756297 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.030 local terms energy: -163.475282 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -601.083937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430195 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.003 local terms energy: -177.000395 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -577.638829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930072 (E_RNA) where: Base-Base interactions energy: -425.387 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.002 local terms energy: -153.092291 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -579.360400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.360400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632544 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.002 local terms energy: -152.896492 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -575.013331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.528204 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.016 local terms energy: -162.908252 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -571.185649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.164542 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.006 local terms energy: -161.409234 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -558.134699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608846 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.157 local terms energy: -145.955570 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.640 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -557.857545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073807 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.000 local terms energy: -135.588763 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -48.699 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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -538.729415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279116 (E_RNA) where: Base-Base interactions energy: -394.244 where: short stacking energy: -146.158 Base-Backbone interact. energy: 1.984 local terms energy: -147.019945 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -521.154130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.154130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.113521 (E_RNA) where: Base-Base interactions energy: -384.362 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.014 local terms energy: -137.737451 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -597.837404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962538 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.005 local terms energy: -172.648876 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -595.084257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.429296 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.003 local terms energy: -166.553720 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -585.402690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511599 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.002 local terms energy: -155.337117 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -582.980562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.980562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.150914 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.002 local terms energy: -153.524263 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -51.028 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -584.928507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767803 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.003 local terms energy: -161.923730 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -557.664086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.066963 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.126 local terms energy: -148.759690 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -556.111181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755761 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.003 local terms energy: -141.813884 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.472 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -560.658335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.954941 (E_RNA) where: Base-Base interactions energy: -407.759 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.123 local terms energy: -153.072950 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -546.999867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.206565 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.008 local terms energy: -118.822687 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -47.373 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -487.697119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.697119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.173048 (E_RNA) where: Base-Base interactions energy: -362.696 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.575 local terms energy: -125.901403 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -594.156446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374137 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.016 local terms energy: -166.096614 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -52.256 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -587.794173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.914266 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.005 local terms energy: -154.913478 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -594.248046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467291 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.002 local terms energy: -160.338618 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -582.245079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.245079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.475032 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.011 local terms energy: -158.734463 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -51.855 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: 349 Temperature: 1.100000 Total energy: -571.679972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021232 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.000 local terms energy: -151.594655 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.852 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -570.646633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.646633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830503 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.365 local terms energy: -159.247435 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.205 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: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -548.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075053 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -156.987 Base-Backbone interact. energy: 0.561 local terms energy: -140.407940 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -553.702937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.702937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.127870 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.590 local terms energy: -137.217407 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -46.308 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -552.002749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216312 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.001 local terms energy: -138.890627 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -46.768 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -487.773142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.773142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.262304 (E_RNA) where: Base-Base interactions energy: -354.273 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.008 local terms energy: -138.438266 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -601.592452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742283 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.131 local terms energy: -169.655166 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -595.740845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.962027 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.001 local terms energy: -152.292759 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -588.924096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168399 (E_RNA) where: Base-Base interactions energy: -432.944 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.004 local terms energy: -156.265243 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -576.288286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.288286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495696 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.001 local terms energy: -152.560341 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -573.091168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341016 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.028 local terms energy: -152.665119 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.524 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: 350 Temperature: 1.150000 Total energy: -565.862912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998527 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.005 local terms energy: -146.957338 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -555.946250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.946250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.434647 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.002 local terms energy: -144.606746 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -520.462394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.462394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194520 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -147.071 Base-Backbone interact. energy: 1.052 local terms energy: -124.806588 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -554.901811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535824 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.001 local terms energy: -134.770985 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -504.775939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.775939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.574485 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.004 local terms energy: -130.124113 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -593.495911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639704 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.017 local terms energy: -157.163269 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.283 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -595.172519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.614173 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.148 local terms energy: -166.880596 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -589.788666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110697 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.007 local terms energy: -163.458059 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -583.489511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884268 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.001 local terms energy: -159.782550 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -581.381756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.854769 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.123 local terms energy: -160.379953 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -50.277 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: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -541.556795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.556795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.257982 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.597 local terms energy: -134.322552 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -567.982482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309437 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.005 local terms energy: -151.984843 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.242 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -567.473875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.473875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981572 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.001 local terms energy: -159.061699 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.410 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -528.331553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.331553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.923573 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.058 local terms energy: -140.519155 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -48.090 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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -508.068232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402149 (E_RNA) where: Base-Base interactions energy: -382.926 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.018 local terms energy: -125.457825 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -40.605 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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -606.132624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.132624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.530545 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.001 local terms energy: -172.307642 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.371 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -584.231448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682291 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.039 local terms energy: -153.985686 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -596.370002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.370002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.450135 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.001 local terms energy: -159.563855 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -578.692747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799625 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.009 local terms energy: -153.346675 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.034 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -571.265309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.890413 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.043 local terms energy: -157.061948 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -544.768425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.768425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005813 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.018 local terms energy: -128.072334 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -573.452758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.452758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207465 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.017 local terms energy: -152.182959 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -52.827 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: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -545.885935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.567774 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.011 local terms energy: -137.211857 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -537.105861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.105861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.508787 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.008 local terms energy: -132.258279 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.403 (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: 352 Temperature: 1.350000 Total energy: -488.070472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.070472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.573506 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.038 local terms energy: -119.140589 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.482234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.482234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.628004 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.001 local terms energy: -162.931671 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -49.836 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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -590.801384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.914830 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.000 local terms energy: -164.769414 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.286 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -583.685076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.685076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041297 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.002 local terms energy: -157.457329 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -572.453070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.453070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.874095 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.048 local terms energy: -149.768383 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.294 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -570.053787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467945 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.003 local terms energy: -159.781305 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -580.821917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.821917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931659 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.001 local terms energy: -149.612865 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -549.441072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877695 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.413 local terms energy: -149.266593 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -560.712252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.712252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913653 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.036 local terms energy: -154.187989 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -544.307069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.307069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.177707 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.001 local terms energy: -145.935784 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -482.145726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.145726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737093 (E_RNA) where: Base-Base interactions energy: -358.104 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.013 local terms energy: -126.658031 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -604.484623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.484623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623638 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.001 local terms energy: -162.379698 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.530500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580367 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.000 local terms energy: -168.859202 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -579.175906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.175906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424376 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.005 local terms energy: -159.153286 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -585.587795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926368 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.047 local terms energy: -158.568972 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.919 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -573.503863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851698 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.001 local terms energy: -150.429925 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -576.016975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434101 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.059 local terms energy: -153.662723 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -562.476813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.978016 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.283 local terms energy: -148.333889 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.014 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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -545.533120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.164620 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.001 local terms energy: -145.275723 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -497.098206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.098206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.872151 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.142 local terms energy: -122.317892 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -530.344955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.344955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.593365 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.415 local terms energy: -138.467196 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -604.057197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.057197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203798 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.146 local terms energy: -165.686374 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -592.171737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.378312 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.001 local terms energy: -167.251087 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -587.422913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679463 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.020 local terms energy: -158.995063 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -591.115012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.115012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308372 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.001 local terms energy: -160.804699 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -571.487362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038604 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.265 local terms energy: -148.807169 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -564.124593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.549742 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.090 local terms energy: -143.755758 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -559.880889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523598 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.123 local terms energy: -135.994512 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -556.414340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663435 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.002 local terms energy: -143.409854 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.932 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -493.501098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.501098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956483 (E_RNA) where: Base-Base interactions energy: -363.468 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.024 local terms energy: -136.275639 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -531.568416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.054321 (E_RNA) where: Base-Base interactions energy: -389.798 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.005 local terms energy: -142.251089 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.067 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -606.167260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498005 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.000 local terms energy: -167.402624 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -598.928220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.928220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.294422 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.011 local terms energy: -161.103181 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -53.947 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -599.250952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391492 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.001 local terms energy: -168.595149 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -596.001994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269817 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.001 local terms energy: -161.447957 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -573.677212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184524 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.001 local terms energy: -156.639295 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -558.145703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.398139 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.002 local terms energy: -145.751942 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -565.130462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646111 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.003 local terms energy: -146.883178 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -546.824290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.829935 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.046 local terms energy: -147.095287 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -531.601614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.600997 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.029 local terms energy: -141.801317 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -487.067599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.067599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.192315 (E_RNA) where: Base-Base interactions energy: -353.803 where: short stacking energy: -130.979 Base-Backbone interact. energy: -0.072 local terms energy: -134.317436 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -592.936419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107707 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.001 local terms energy: -159.248875 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -601.448766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.448766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849891 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.002 local terms energy: -165.838183 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -588.897297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194001 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.041 local terms energy: -155.970673 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.624 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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -571.595221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982681 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.167 local terms energy: -147.232429 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -573.585531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.565671 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.001 local terms energy: -158.438931 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -51.244 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: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -557.092229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445264 (E_RNA) where: Base-Base interactions energy: -409.205 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.003 local terms energy: -148.237809 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.219 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -560.482255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.482255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.877487 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.007 local terms energy: -149.479021 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -565.352236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.701468 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.000 local terms energy: -155.351082 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -528.448593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.631923 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.035 local terms energy: -125.104527 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -487.210786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.210786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.150215 (E_RNA) where: Base-Base interactions energy: -357.085 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.002 local terms energy: -131.062578 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.939 (S_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: 358 Temperature: 0.900000 Total energy: -593.357965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.679361 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.125 local terms energy: -164.210006 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -594.577524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959006 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.001 local terms energy: -155.055065 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.185042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852226 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.004 local terms energy: -156.392400 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -49.043 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: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -578.739107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898237 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.007 local terms energy: -157.031500 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -573.629121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.629121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276440 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.001 local terms energy: -142.528951 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -557.828931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.167415 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.002 local terms energy: -154.238082 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -560.030664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.030664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.618962 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.001 local terms energy: -140.721524 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.319 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -532.563025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.563025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925597 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.044 local terms energy: -135.921741 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -540.989118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.989118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.346695 (E_RNA) where: Base-Base interactions energy: -406.209 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.305 local terms energy: -134.832671 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -49.857 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: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -476.251453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.251453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.724598 (E_RNA) where: Base-Base interactions energy: -361.219 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.045 local terms energy: -115.461018 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -602.874531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.983959 (E_RNA) where: Base-Base interactions energy: -438.516 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.243 local terms energy: -164.225813 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.242 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: 359 Temperature: 0.950000 Total energy: -592.827823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.827823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990003 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.041 local terms energy: -163.839279 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -589.473059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.473059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513607 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.003 local terms energy: -157.581488 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -48.589 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -583.217353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.338915 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.043 local terms energy: -159.034872 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -571.889317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.227968 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.126 local terms energy: -149.413101 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.345 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: 359 Temperature: 1.150000 Total energy: -565.271300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.271300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.672100 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.280 local terms energy: -149.835235 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -564.219082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.497261 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.011 local terms energy: -149.661238 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -557.802938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.802938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.975395 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.002 local terms energy: -150.469050 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -51.342 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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -534.571271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.571271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.951131 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.007 local terms energy: -136.000064 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -481.282124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.282124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.709621 (E_RNA) where: Base-Base interactions energy: -372.507 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.030 local terms energy: -114.173067 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -601.090154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.174619 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.292 local terms energy: -162.873715 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -595.150526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.537927 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.001 local terms energy: -164.547963 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -591.628836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141165 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.042 local terms energy: -160.263106 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -586.606122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.606122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782144 (E_RNA) where: Base-Base interactions energy: -436.526 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.042 local terms energy: -150.213912 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.016 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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -576.874105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920796 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.003 local terms energy: -156.898042 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -568.290562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.484144 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.159 local terms energy: -143.443039 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -553.424211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.424211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776572 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.487 local terms energy: -152.371336 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -548.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.235177 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.003 local terms energy: -150.371402 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -537.078981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.078981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.259628 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.019 local terms energy: -137.100488 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -475.114257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.114257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.563802 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -128.825 Base-Backbone interact. energy: -0.035 local terms energy: -122.992160 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -601.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449422 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.157 local terms energy: -171.592923 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.646 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: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -588.426410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579063 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.633088 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -595.782799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.782799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871699 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.044 local terms energy: -158.063635 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.089 (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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -584.124817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322635 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.000 local terms energy: -166.375057 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -568.205522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.551950 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.001 local terms energy: -143.936035 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.357 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -564.970888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989805 (E_RNA) where: Base-Base interactions energy: -411.913 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.002 local terms energy: -153.074349 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -555.274156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.274156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.810892 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.008 local terms energy: -146.769714 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -551.607853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.607853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.368764 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.043 local terms energy: -146.177539 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -50.460 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: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -547.481410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.481410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697597 (E_RNA) where: Base-Base interactions energy: -406.128 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.009 local terms energy: -141.560290 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -472.401257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.401257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.710844 (E_RNA) where: Base-Base interactions energy: -357.297 where: short stacking energy: -133.709 Base-Backbone interact. energy: 0.143 local terms energy: -123.557468 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -595.377918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.377918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529471 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.002 local terms energy: -165.242743 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -599.096790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.096790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274911 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.001 local terms energy: -164.071822 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -587.749882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.749882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254519 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.020 local terms energy: -162.670129 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -582.016867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108614 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.000 local terms energy: -160.303059 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -565.427806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.427806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.653943 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.333 local terms energy: -147.586000 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -564.276565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061732 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.167 local terms energy: -155.972912 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -566.307488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707659 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.001 local terms energy: -153.903300 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -564.705304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357910 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.577 local terms energy: -157.254489 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -540.735696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.735696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.982984 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.048 local terms energy: -140.436091 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -462.517707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.517707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.067561 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.013 local terms energy: -123.512116 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -600.218648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864413 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.001 local terms energy: -164.168023 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -51.337 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -590.015032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.015032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273381 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.000 local terms energy: -160.030480 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -585.252183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.371949 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.001 local terms energy: -152.435459 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -51.573 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: 363 Temperature: 1.050000 Total energy: -586.508124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610989 (E_RNA) where: Base-Base interactions energy: -421.365 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.001 local terms energy: -165.325119 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.103 (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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -578.535487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368984 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.010 local terms energy: -156.468297 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -574.884251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.884251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663684 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.002 local terms energy: -155.313752 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -573.552144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.552144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.729556 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.003 local terms energy: -151.143775 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.108 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -548.473280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.783239 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.002 local terms energy: -131.760051 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -48.855 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -545.344917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.344917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155307 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.005 local terms energy: -148.416717 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -464.546033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.546033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.408171 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.090 local terms energy: -121.850465 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -598.299442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508815 (E_RNA) where: Base-Base interactions energy: -441.486 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.001 local terms energy: -157.021170 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -48.211 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -596.349147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468380 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.333 local terms energy: -161.347361 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -586.832577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.210332 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.001 local terms energy: -155.676827 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -580.347686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.347686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470090 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.002 local terms energy: -156.653641 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -47.048 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: 364 Temperature: 1.100000 Total energy: -578.852015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116424 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.000 local terms energy: -159.211478 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -52.111 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -562.936035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518009 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.058 local terms energy: -152.734255 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -583.851428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.851428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.313428 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.002 local terms energy: -164.661427 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.261 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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -553.277280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.277280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891963 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.019 local terms energy: -132.895496 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -481.950213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.950213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.524516 (E_RNA) where: Base-Base interactions energy: -357.981 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.202 local terms energy: -126.342083 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 2.574 (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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -531.900457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.900457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434091 (E_RNA) where: Base-Base interactions energy: -397.897 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.002 local terms energy: -134.830397 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -602.191528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.344093 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.281 local terms energy: -168.876921 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -600.923943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.923943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059071 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -166.527429 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -582.984935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188306 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.004 local terms energy: -155.266332 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -579.911828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.054036 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.214 local terms energy: -159.425599 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.160 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -577.733737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872995 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.001 local terms energy: -156.559842 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -567.372312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.424866 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.001 local terms energy: -146.839996 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -554.142701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.142701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283347 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -151.698 Base-Backbone interact. energy: 1.219 local terms energy: -143.122502 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -49.368 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -548.975848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.433193 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.005 local terms energy: -133.629494 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -484.629307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.629307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.227878 (E_RNA) where: Base-Base interactions energy: -357.878 where: short stacking energy: -136.273 Base-Backbone interact. energy: 1.465 local terms energy: -132.218312 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -553.207491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583883 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.213 local terms energy: -143.356669 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.376 (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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -608.552665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.552665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.886230 (E_RNA) where: Base-Base interactions energy: -442.830 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.002 local terms energy: -166.054642 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -598.227196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374138 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.005 local terms energy: -166.021953 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -591.134984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.134984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282387 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.002 local terms energy: -164.296152 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.585 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -598.412503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.412503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586674 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.002 local terms energy: -169.120146 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.808 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: 366 Temperature: 1.100000 Total energy: -566.114029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.454575 (E_RNA) where: Base-Base interactions energy: -413.060 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.002 local terms energy: -153.392927 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -47.874 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -562.855775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263115 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.168 local terms energy: -147.626940 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -50.534 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -560.959359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357865 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.001 local terms energy: -145.215547 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -47.422 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: 366 Temperature: 1.250000 Total energy: -557.642923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.642923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809177 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -152.091 Base-Backbone interact. energy: 2.545 local terms energy: -148.232980 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -571.175873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281629 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.002 local terms energy: -149.750279 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -467.067748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.067748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.626055 (E_RNA) where: Base-Base interactions energy: -347.571 where: short stacking energy: -131.140 Base-Backbone interact. energy: 3.546 local terms energy: -123.601038 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -600.607929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.886998 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.003 local terms energy: -170.540027 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.562 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -596.141091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275549 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.001 local terms energy: -160.997011 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -582.223265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.223265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.343551 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.001 local terms energy: -164.349328 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -584.303690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.708579 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.001 local terms energy: -154.252480 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.292 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -578.547194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.547194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.745675 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.003 local terms energy: -147.746152 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -50.566 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -572.103980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788140 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.002 local terms energy: -154.426743 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -554.598376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251913 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -157.621 Base-Backbone interact. energy: 0.696 local terms energy: -149.224162 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -50.899 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -568.861350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.861350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.701980 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.001 local terms energy: -154.173509 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -47.794 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -544.719317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.719317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.401788 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.635 local terms energy: -135.958287 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -488.774892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.774892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.674409 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -127.316 Base-Backbone interact. energy: 0.736 local terms energy: -139.656429 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -607.916941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.006129 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.002 local terms energy: -170.379542 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.517849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.517849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807291 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.003 local terms energy: -163.890024 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -580.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818207 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.027 local terms energy: -156.995667 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.476 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: 368 Temperature: 1.050000 Total energy: -574.185145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485600 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.005 local terms energy: -149.284789 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -569.368062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.368062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937948 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.167 local terms energy: -160.000108 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -566.953282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.953282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702561 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.042 local terms energy: -160.731348 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -570.707816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280712 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -145.980724 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.758 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -544.590487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.590487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951483 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.002 local terms energy: -126.176927 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -45.917 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -543.447234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.447234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.971816 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.021 local terms energy: -137.247624 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -470.297934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.297934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.887446 (E_RNA) where: Base-Base interactions energy: -339.471 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.585 local terms energy: -131.830568 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -594.415928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696192 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.000 local terms energy: -162.575472 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -594.344730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.344730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412305 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.006 local terms energy: -159.549182 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -584.048528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488534 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.003 local terms energy: -164.348832 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -580.519822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.519822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.025057 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.001 local terms energy: -160.830510 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.782 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -572.746999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263447 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.001 local terms energy: -155.280103 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -50.118 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: 369 Temperature: 1.150000 Total energy: -572.610656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.160901 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.001 local terms energy: -154.657072 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -567.785194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526279 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.005 local terms energy: -159.367003 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -556.321242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.321242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009764 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.007 local terms energy: -138.254474 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -529.947287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.919015 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.012 local terms energy: -134.985985 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -466.088354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.088354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.784586 (E_RNA) where: Base-Base interactions energy: -355.203 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.139 local terms energy: -115.236361 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -595.127406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.449037 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.158 local terms energy: -164.443657 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -593.873871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927953 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.013 local terms energy: -164.286852 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.284288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.284288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.661660 (E_RNA) where: Base-Base interactions energy: -431.720 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.001 local terms energy: -160.941108 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -581.630316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.047370 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.001 local terms energy: -158.565886 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -581.011783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.011783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428504 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.050 local terms energy: -156.236916 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -574.177077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297748 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.001 local terms energy: -157.313203 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -564.809849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123293 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.001 local terms energy: -154.095146 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -550.615725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.615725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.730598 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.136 local terms energy: -143.590446 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -518.897527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.897527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.305747 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -152.219 Base-Backbone interact. energy: -0.029 local terms energy: -122.941747 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -466.398603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.398603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.721796 (E_RNA) where: Base-Base interactions energy: -334.844 where: short stacking energy: -125.666 Base-Backbone interact. energy: 2.845 local terms energy: -139.980394 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -597.306347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345293 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.001 local terms energy: -163.918327 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.035582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.035582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690159 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.577 local terms energy: -171.364374 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.714 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -603.336971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.506683 (E_RNA) where: Base-Base interactions energy: -438.869 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.044 local terms energy: -164.593644 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -592.417393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670535 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.576 local terms energy: -160.014695 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -53.166 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: 371 Temperature: 1.100000 Total energy: -573.666400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866622 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.013 local terms energy: -142.591338 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -559.160996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271656 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.010 local terms energy: -154.777553 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -585.364373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631513 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.001 local terms energy: -156.291132 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -541.485769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531644 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.004 local terms energy: -142.223579 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -519.596844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.596844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.097953 (E_RNA) where: Base-Base interactions energy: -393.709 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.022 local terms energy: -128.765925 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -454.198013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.198013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.126478 (E_RNA) where: Base-Base interactions energy: -332.962 where: short stacking energy: -127.865 Base-Backbone interact. energy: -0.042 local terms energy: -127.122514 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 5.928 (S_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: 372 Temperature: 0.900000 Total energy: -597.022682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.022682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381051 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.290 local terms energy: -164.638206 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -593.356785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736622 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -165.935410 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -51.571 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -586.822792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025327 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.001 local terms energy: -158.329598 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -585.657132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.901600 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.002 local terms energy: -161.670038 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -572.931564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984164 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -161.721 Base-Backbone interact. energy: 0.717 local terms energy: -150.686497 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -573.577759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.922788 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.003 local terms energy: -156.075906 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -556.020163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.020163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.611098 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.004 local terms energy: -152.708584 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.343 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -547.380425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.380425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059143 (E_RNA) where: Base-Base interactions energy: -410.735 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.003 local terms energy: -137.377983 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -517.038347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.038347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.417743 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.081 local terms energy: -122.273246 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -472.544732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.544732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.558010 (E_RNA) where: Base-Base interactions energy: -346.840 where: short stacking energy: -133.413 Base-Backbone interact. energy: 1.310 local terms energy: -129.027547 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 2.013 (S_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: 373 Temperature: 0.900000 Total energy: -600.410684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.548631 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.003 local terms energy: -162.364053 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.920 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: 373 Temperature: 0.950000 Total energy: -594.470715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.470715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.817436 (E_RNA) where: Base-Base interactions energy: -433.745 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.072192 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.849 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -594.739990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.739990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898633 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.174 local terms energy: -167.599757 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -50.083 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -580.971272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201397 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.020 local terms energy: -145.226196 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -50.573 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -574.852119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.852119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673036 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.122 local terms energy: -144.220066 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -47.739 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -574.777900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943334 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.128 local terms energy: -134.082649 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -50.152 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -559.154481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.154481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558153 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.054 local terms energy: -143.952723 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.813 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -522.993364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.993364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.096616 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.596 local terms energy: -143.585648 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -548.843675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.216024 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.001 local terms energy: -142.136325 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -453.876176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.876176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.710362 (E_RNA) where: Base-Base interactions energy: -339.092 where: short stacking energy: -123.826 Base-Backbone interact. energy: -0.894 local terms energy: -115.723761 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -604.059442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.059442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144512 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.042 local terms energy: -166.131070 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -52.467 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -594.276600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.578127 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.001 local terms energy: -165.253664 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -585.919284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110793 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.002 local terms energy: -156.703646 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.744 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -591.313736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.313736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522274 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.002 local terms energy: -168.998588 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -577.991067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229383 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.001 local terms energy: -151.834482 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.292 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -573.521537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.521537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.611676 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.000 local terms energy: -167.354395 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -49.964 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: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -554.170170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582863 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.167 local terms energy: -148.012324 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -528.500850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.500850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.767596 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.066 local terms energy: -129.510799 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -545.170190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.170190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.788398 (E_RNA) where: Base-Base interactions energy: -397.102 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.013 local terms energy: -148.784515 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -474.974150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.974150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.425870 (E_RNA) where: Base-Base interactions energy: -364.441 where: short stacking energy: -135.162 Base-Backbone interact. energy: 3.173 local terms energy: -118.943306 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -593.976618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.566294 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.041 local terms energy: -158.386457 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.423 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: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -591.864779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049180 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.001 local terms energy: -162.716761 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.282859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680426 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.003 local terms energy: -167.691230 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -578.536313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.536313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.638422 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.125 local terms energy: -160.712319 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -571.279858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658029 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.041 local terms energy: -154.350496 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -47.768 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -566.377675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.640189 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.004 local terms energy: -150.563614 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -568.255808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378544 (E_RNA) where: Base-Base interactions energy: -418.495 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.005 local terms energy: -149.877836 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -51.010 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -552.067505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.717935 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.099 local terms energy: -145.462964 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -526.139863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.139863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.430760 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.019 local terms energy: -144.955485 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -460.713569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.713569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.310162 (E_RNA) where: Base-Base interactions energy: -339.273 where: short stacking energy: -124.215 Base-Backbone interact. energy: 0.382 local terms energy: -125.419236 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -604.778439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.778439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.021013 (E_RNA) where: Base-Base interactions energy: -444.252 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.042 local terms energy: -160.727733 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -48.636 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -586.415860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.694338 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.123 local terms energy: -155.952601 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -583.871388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079279 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.000 local terms energy: -155.537764 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -583.472360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.472360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.691428 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.000 local terms energy: -155.843503 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -566.733905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102476 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.001 local terms energy: -144.542288 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -48.268 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -563.107289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.107289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484347 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.001 local terms energy: -157.671984 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.938 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: 376 Temperature: 1.200000 Total energy: -564.360503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.360503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816601 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -162.199 Base-Backbone interact. energy: 3.265 local terms energy: -148.432119 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -554.606278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.606278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.807721 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.009 local terms energy: -146.031599 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -536.646931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.352629 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.014 local terms energy: -136.577595 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -470.407535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.407535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.214276 (E_RNA) where: Base-Base interactions energy: -347.080 where: short stacking energy: -127.905 Base-Backbone interact. energy: -1.494 local terms energy: -126.640487 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -600.999287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.999287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044544 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.240 local terms energy: -161.225878 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -597.808043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.808043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002962 (E_RNA) where: Base-Base interactions energy: -433.750 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.002 local terms energy: -164.250830 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -48.460 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: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -584.967044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080216 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.001 local terms energy: -153.148102 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -576.823629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327674 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.001 local terms energy: -152.274079 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -574.580191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.580191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010752 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.283 local terms energy: -149.488238 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -553.218907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.079431 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.002 local terms energy: -145.920517 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -562.624414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867729 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.007 local terms energy: -144.028176 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -550.276079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.769443 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.006 local terms energy: -139.506995 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -554.170827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.915606 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.002 local terms energy: -140.669525 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -496.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.947068 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -130.548 Base-Backbone interact. energy: 0.170 local terms energy: -132.315289 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -602.088092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156034 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.002 local terms energy: -163.180518 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -589.444337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.501059 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.115223 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.151 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -587.273869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433556 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.122 local terms energy: -164.056139 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.401 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -578.673236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.673236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.789905 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.001 local terms energy: -146.495830 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -568.307449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.307449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785092 (E_RNA) where: Base-Base interactions energy: -407.368 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.004 local terms energy: -163.270472 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -563.977777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130272 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.003 local terms energy: -147.907020 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -572.842789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039246 (E_RNA) where: Base-Base interactions energy: -424.484 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.001 local terms energy: -148.554807 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -14.962 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -538.892355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.892355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.133171 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -151.799 Base-Backbone interact. energy: 0.879 local terms energy: -146.485918 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -554.096567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.096567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.836414 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.005 local terms energy: -149.507440 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -488.894564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.894564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.536315 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.470 local terms energy: -119.765805 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -606.153772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.153772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.164982 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.006 local terms energy: -165.647925 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -52.262 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: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -592.142195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.142195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401038 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.002 local terms energy: -159.569342 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -584.228824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.228824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736562 (E_RNA) where: Base-Base interactions energy: -422.097 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.001 local terms energy: -162.638240 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.578 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -574.127724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571715 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.599 local terms energy: -155.940139 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -584.029042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.029042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162741 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.158 local terms energy: -158.948721 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -579.771729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413667 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.057 local terms energy: -160.294781 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.959 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: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -551.342516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.580678 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.001 local terms energy: -152.239864 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -553.633996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.000829 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -151.072 Base-Backbone interact. energy: -0.056 local terms energy: -148.229515 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -532.615040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.615040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.856241 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.098 local terms energy: -138.595974 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -492.557680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.557680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.708752 (E_RNA) where: Base-Base interactions energy: -358.977 where: short stacking energy: -134.982 Base-Backbone interact. energy: 2.051 local terms energy: -136.782761 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.492528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.700115 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.007 local terms energy: -175.360378 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -598.933556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.933556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.343510 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.046 local terms energy: -169.646116 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -591.588306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.588306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954244 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.289 local terms energy: -160.539212 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -587.920246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.920246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605798 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -167.053 Base-Backbone interact. energy: 1.194 local terms energy: -159.846270 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.474 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: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -577.196477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.196477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.477030 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.212 local terms energy: -152.890324 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -567.594109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186336 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.122 local terms energy: -156.310394 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -545.738428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515830 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.011 local terms energy: -135.694061 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -554.717997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391134 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.001 local terms energy: -148.610328 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.032 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -566.282918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650213 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -158.762 Base-Backbone interact. energy: 1.264 local terms energy: -155.398085 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -460.224063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.224063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.246387 (E_RNA) where: Base-Base interactions energy: -337.463 where: short stacking energy: -132.899 Base-Backbone interact. energy: -0.921 local terms energy: -130.862171 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -609.055527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.055527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170398 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.002 local terms energy: -174.679254 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.080 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: 381 Temperature: 0.950000 Total energy: -597.226353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550285 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.001 local terms energy: -164.068339 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -590.087223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552011 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.001 local terms energy: -157.372373 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.682 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -576.304969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.304969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.482801 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.002 local terms energy: -156.838276 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.168 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -575.373194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520584 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.123 local terms energy: -155.905196 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -584.927914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.927914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395374 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.001 local terms energy: -161.365781 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -559.337953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885884 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.079 local terms energy: -151.088448 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -565.411677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.411677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924526 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.009 local terms energy: -153.156645 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -548.577867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.939263 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.001 local terms energy: -145.136059 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -466.008040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.008040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.625505 (E_RNA) where: Base-Base interactions energy: -346.960 where: short stacking energy: -128.475 Base-Backbone interact. energy: 0.178 local terms energy: -122.843476 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -604.743108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.743108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.239474 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.006 local terms energy: -164.665493 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -48.553 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -595.482747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.482747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571586 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.003 local terms energy: -160.389115 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -591.042791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245742 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.004 local terms energy: -160.935638 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -579.536063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034544 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.002 local terms energy: -151.375722 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.836 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -578.282179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496056 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.001 local terms energy: -145.093674 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -48.173 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -579.302468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658189 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.403 local terms energy: -160.871162 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -562.400351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.400351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690328 (E_RNA) where: Base-Base interactions energy: -413.101 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.002 local terms energy: -149.587170 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -51.444 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -549.595129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.595129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.075970 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.018 local terms energy: -147.349948 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -555.240271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.240271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.507397 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.007 local terms energy: -142.088113 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -49.784 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -465.868335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.868335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.542766 (E_RNA) where: Base-Base interactions energy: -342.352 where: short stacking energy: -127.872 Base-Backbone interact. energy: -1.337 local terms energy: -124.853200 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 2.674 (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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -602.685771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713308 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.002 local terms energy: -162.937858 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -593.477956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.477956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.758222 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.001 local terms energy: -167.642829 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -49.531 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -592.723553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.723553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.852859 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.000 local terms energy: -161.029953 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -582.796655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017376 (E_RNA) where: Base-Base interactions energy: -421.976 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.001 local terms energy: -161.040075 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -577.584122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.584122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.695384 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -145.100949 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -563.089372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.089372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.526151 (E_RNA) where: Base-Base interactions energy: -400.152 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.000 local terms energy: -165.167834 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -560.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823047 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.048 local terms energy: -137.257782 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -548.922508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.922508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.505763 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.007 local terms energy: -140.318339 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.321 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -544.330907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.330907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849037 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.031 local terms energy: -131.352958 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -483.949000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.949000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.715778 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -133.634 Base-Backbone interact. energy: 3.963 local terms energy: -123.355682 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -9.826 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -604.075944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.075944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297569 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -166.166250 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -590.083346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426707 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.001 local terms energy: -162.546734 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -579.568124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899868 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.002 local terms energy: -151.883312 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -573.093939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.396050 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.826 local terms energy: -146.262183 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.487 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -573.981489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.907292 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -165.799 Base-Backbone interact. energy: 0.150 local terms energy: -149.326867 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -567.947362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242724 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.001 local terms energy: -156.550878 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.155 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -548.528170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.528170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990971 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.002 local terms energy: -136.531031 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -552.961308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013125 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.606 local terms energy: -148.071760 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -49.366 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: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -491.148894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.898730 (E_RNA) where: Base-Base interactions energy: -375.624 where: short stacking energy: -144.404 Base-Backbone interact. energy: 0.369 local terms energy: -121.643764 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 5.750 (S_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: 384 Temperature: 1.350000 Total energy: -540.565214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.352271 (E_RNA) where: Base-Base interactions energy: -398.485 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.007 local terms energy: -142.859997 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -603.336566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.860350 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.001 local terms energy: -169.554832 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.135 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -590.613138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.952407 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.124 local terms energy: -162.823801 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.140 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -592.683651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.233912 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.376 local terms energy: -168.545765 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -576.636665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712603 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.020 local terms energy: -153.776437 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.916 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -574.248260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.684723 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.164 local terms energy: -155.308225 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -566.376244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984678 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.002 local terms energy: -147.003218 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -552.454315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614975 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.052 local terms energy: -140.802511 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -549.782976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.782976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858976 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.001 local terms energy: -141.005071 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -479.916489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.916489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.392025 (E_RNA) where: Base-Base interactions energy: -353.883 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.480 local terms energy: -127.028706 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -527.749172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.749172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.319695 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.061 local terms energy: -135.544709 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -47.840 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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -604.694897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.749553 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.003 local terms energy: -171.197848 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -594.608924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.608924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088999 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.000 local terms energy: -164.772543 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -581.073464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.073464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332838 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.003 local terms energy: -153.914270 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -585.287700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.434609 (E_RNA) where: Base-Base interactions energy: -429.609 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.294 local terms energy: -155.531584 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -575.168244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703504 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.006 local terms energy: -159.114009 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.189 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -566.412675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529284 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.001 local terms energy: -149.549613 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -551.453534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.453534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974054 (E_RNA) where: Base-Base interactions energy: -413.344 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.035 local terms energy: -138.594699 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -558.461756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.662354 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.010 local terms energy: -145.529616 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -535.716390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.716390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.106124 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.050 local terms energy: -147.200856 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -49.264 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: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -463.054579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.054579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.491869 (E_RNA) where: Base-Base interactions energy: -333.873 where: short stacking energy: -125.254 Base-Backbone interact. energy: -0.526 local terms energy: -132.092529 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 3.437 (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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -601.313776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.598650 (E_RNA) where: Base-Base interactions energy: -439.217 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.007 local terms energy: -162.375565 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.843 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: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -598.412336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.412336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.549521 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.000 local terms energy: -161.151586 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -584.474297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968056 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.002 local terms energy: -157.464475 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.257 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -592.566884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753116 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.002 local terms energy: -161.012004 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -576.147724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.147724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.252479 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.001 local terms energy: -154.593735 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -577.074620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406484 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.000 local terms energy: -159.529848 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -574.546191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664565 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.002 local terms energy: -146.621253 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -558.846527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401809 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.025 local terms energy: -144.213821 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -547.050837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.050837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352212 (E_RNA) where: Base-Base interactions energy: -402.805 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.035 local terms energy: -144.511350 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -460.935799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.935799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887270 (E_RNA) where: Base-Base interactions energy: -345.087 where: short stacking energy: -133.760 Base-Backbone interact. energy: 2.000 local terms energy: -121.800034 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 3.951 (S_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: 388 Temperature: 0.900000 Total energy: -600.920300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.062161 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.000 local terms energy: -167.626639 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -596.753002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.753002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.999612 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.004 local terms energy: -157.692413 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -591.269540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.269540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507505 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.006 local terms energy: -156.690459 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.809 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -582.596597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.596597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705972 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.048 local terms energy: -156.031570 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.233 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -576.403359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.403359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610491 (E_RNA) where: Base-Base interactions energy: -419.444 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.001 local terms energy: -157.165306 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -53.201 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -569.901420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230054 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -155.196 Base-Backbone interact. energy: 0.120 local terms energy: -152.791321 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.467 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -564.497165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.497165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687674 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.242 local terms energy: -150.270664 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.173 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: 388 Temperature: 1.250000 Total energy: -553.697687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.697687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295313 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.576 local terms energy: -148.882142 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -538.534498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.534498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.741843 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.079 local terms energy: -135.017123 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.364 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: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -449.954991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.954991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.775898 (E_RNA) where: Base-Base interactions energy: -340.193 where: short stacking energy: -129.222 Base-Backbone interact. energy: -0.230 local terms energy: -110.352832 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -608.022740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.022740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242681 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -176.071 Base-Backbone interact. energy: -0.125 local terms energy: -163.893590 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.573 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -589.154937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444564 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.000 local terms energy: -152.952956 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -588.164637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277446 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.006 local terms energy: -150.619781 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -50.123 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -584.168011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577884 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.002 local terms energy: -159.955584 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -571.849605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.849605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.261927 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.041 local terms energy: -147.710243 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -574.046803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.046803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922949 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.042 local terms energy: -159.469492 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -555.629890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.798574 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.042 local terms energy: -148.048528 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.687 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: 389 Temperature: 1.250000 Total energy: -546.994217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.160262 (E_RNA) where: Base-Base interactions energy: -405.456 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.413 local terms energy: -141.291848 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -545.937933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.937933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.295670 (E_RNA) where: Base-Base interactions energy: -404.640 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.004 local terms energy: -141.651631 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -46.737 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: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -466.304397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.304397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.747234 (E_RNA) where: Base-Base interactions energy: -361.992 where: short stacking energy: -139.336 Base-Backbone interact. energy: 0.634 local terms energy: -107.389002 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -599.429956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673542 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.001 local terms energy: -158.890262 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.080 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: 390 Temperature: 0.950000 Total energy: -592.469154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.469154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670590 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.012 local terms energy: -161.254253 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.438 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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -588.197695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.197695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465682 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.002 local terms energy: -156.045533 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.533 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: 390 Temperature: 1.050000 Total energy: -584.297940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.297940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.350236 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -156.214961 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -579.998278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.998278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.067043 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.006 local terms energy: -161.029320 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -577.997716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.231615 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.003 local terms energy: -160.688483 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -52.427 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: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -560.429519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.561989 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.007 local terms energy: -147.781542 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -553.540186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975370 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -155.435 Base-Backbone interact. energy: 0.844 local terms energy: -150.462926 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -529.934179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.417719 (E_RNA) where: Base-Base interactions energy: -390.471 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.075 local terms energy: -139.870898 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -464.969252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.969252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.688445 (E_RNA) where: Base-Base interactions energy: -345.915 where: short stacking energy: -126.770 Base-Backbone interact. energy: -0.001 local terms energy: -119.772324 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -34.229 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -600.463009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.463009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979046 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.003 local terms energy: -173.437278 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -51.001 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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -588.778166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.778166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888771 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.575 local terms energy: -155.755798 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -50.164 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -581.762229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.861789 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.001 local terms energy: -158.257933 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -583.485028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.485028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059105 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.123 local terms energy: -163.021928 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -582.595807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.595807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.839337 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.001 local terms energy: -157.819402 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -578.066701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.249974 (E_RNA) where: Base-Base interactions energy: -421.724 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.005 local terms energy: -156.521317 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.753 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -559.782489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.782489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.254940 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.024 local terms energy: -152.740009 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -541.576646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.578125 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -153.549 Base-Backbone interact. energy: 1.868 local terms energy: -140.765984 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -547.666253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879339 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.001 local terms energy: -143.629419 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -455.589477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.589477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.188271 (E_RNA) where: Base-Base interactions energy: -344.918 where: short stacking energy: -127.996 Base-Backbone interact. energy: -0.596 local terms energy: -111.674367 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -35.400 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -608.239291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.239291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.340890 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.122 local terms energy: -173.385304 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -593.078065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460775 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.001 local terms energy: -167.067792 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -602.815483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971216 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.001 local terms energy: -160.690292 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -584.388132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.388132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482712 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.035 local terms energy: -161.680218 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.822 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -576.860550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.860550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665829 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.001 local terms energy: -154.892225 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -558.728285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.728285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938093 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.002 local terms energy: -155.831171 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -554.614394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952267 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.003 local terms energy: -143.199434 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -552.764461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.977988 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.013 local terms energy: -152.458197 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.833 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -539.570656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.570656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.877440 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.006 local terms energy: -136.690880 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -49.175 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: 392 Temperature: 1.350000 Total energy: -466.216076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.216076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.688142 (E_RNA) where: Base-Base interactions energy: -342.000 where: short stacking energy: -124.429 Base-Backbone interact. energy: -0.938 local terms energy: -125.750424 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -33.903 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -599.132225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.201627 (E_RNA) where: Base-Base interactions energy: -433.999 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.004 local terms energy: -165.199087 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -591.414526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.523469 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.004 local terms energy: -164.059345 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -590.035180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.121940 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.001 local terms energy: -166.618751 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -587.251862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334776 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.002 local terms energy: -169.490562 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -574.922753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534674 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.000 local terms energy: -147.141873 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.142 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -562.349247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.349247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.862709 (E_RNA) where: Base-Base interactions energy: -403.009 where: short stacking energy: -151.332 Base-Backbone interact. energy: -1.349 local terms energy: -158.504988 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -565.499342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.499342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637833 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.010 local terms energy: -150.861499 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -50.841 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -550.357625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650005 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.002 local terms energy: -146.476931 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -47.900 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -545.737209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.737209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.945258 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.017 local terms energy: -139.506323 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -48.664 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: 393 Temperature: 1.350000 Total energy: -449.393461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.393461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.304919 (E_RNA) where: Base-Base interactions energy: -325.184 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.200 local terms energy: -128.920656 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -600.883523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.192022 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.000 local terms energy: -164.412696 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -595.852284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.852284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280998 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.002 local terms energy: -156.304208 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -591.564694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.734084 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.157 local terms energy: -158.765569 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.117 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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -576.189957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830882 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.001 local terms energy: -157.908737 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.471 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: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.217676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585159 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.000 local terms energy: -156.821336 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.907 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: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -570.165385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273477 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.123 local terms energy: -147.936557 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.212 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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -572.467576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.735383 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.024 local terms energy: -152.321898 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.481 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: 394 Temperature: 1.250000 Total energy: -547.304637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.304637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.847575 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.242 local terms energy: -142.832231 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -554.505865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.505865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.568053 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -153.575 Base-Backbone interact. energy: 0.932 local terms energy: -143.640464 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.033 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -457.169896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.169896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.734931 (E_RNA) where: Base-Base interactions energy: -345.653 where: short stacking energy: -124.188 Base-Backbone interact. energy: 1.072 local terms energy: -115.154053 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -595.405874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.966596 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.042 local terms energy: -159.104231 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -598.150184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.393849 (E_RNA) where: Base-Base interactions energy: -432.753 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.001 local terms energy: -165.639870 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -592.802058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996018 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.000 local terms energy: -157.827904 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -573.797963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170976 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.002 local terms energy: -152.613577 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -575.347157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.442461 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.289 local terms energy: -148.513229 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -565.009715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.204336 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.004 local terms energy: -150.294613 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.905 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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -561.717635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184493 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -155.350 Base-Backbone interact. energy: 0.298 local terms energy: -149.150111 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -552.292005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.292005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398449 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.241 local terms energy: -136.190106 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -46.322 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: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -534.764143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.764143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813109 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.043 local terms energy: -144.631590 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -448.319400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.319400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578054 (E_RNA) where: Base-Base interactions energy: -343.253 where: short stacking energy: -126.035 Base-Backbone interact. energy: 2.501 local terms energy: -111.826229 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 4.259 (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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -604.981127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.981127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257029 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.217 local terms energy: -177.798040 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -586.518701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.518701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827792 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.003 local terms energy: -163.291703 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.991072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.991072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344248 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.001 local terms energy: -157.919755 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -575.224383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464224 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.007 local terms energy: -143.344736 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -571.122684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194323 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.004 local terms energy: -144.360703 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -572.175177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.705586 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.000 local terms energy: -164.776292 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -567.555739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714802 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.123 local terms energy: -145.869606 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -50.397 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -557.336217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.336217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897119 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.001 local terms energy: -144.252745 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -546.286873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.286873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.644533 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.003 local terms energy: -147.387995 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -480.254260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.254260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.056737 (E_RNA) where: Base-Base interactions energy: -353.330 where: short stacking energy: -130.844 Base-Backbone interact. energy: 4.701 local terms energy: -132.428548 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -599.342018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.342018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600789 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.157 local terms energy: -166.951664 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -592.274533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593498 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.157 local terms energy: -157.925613 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.952 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -583.046243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315711 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.001 local terms energy: -154.572281 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -577.588359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.018426 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.002 local terms energy: -151.310921 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -577.757935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.757935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927399 (E_RNA) where: Base-Base interactions energy: -423.028 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.001 local terms energy: -154.899298 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -50.181 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: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -563.741856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.008585 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.006 local terms energy: -144.993673 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.402 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: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -563.340423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.340423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.811058 (E_RNA) where: Base-Base interactions energy: -404.577 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.005 local terms energy: -159.229036 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -554.389990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.389990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670830 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.242 local terms energy: -146.991151 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -532.991951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.991951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.477035 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -144.177 Base-Backbone interact. energy: 0.217 local terms energy: -144.310495 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -45.952 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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -461.635544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.635544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.031711 (E_RNA) where: Base-Base interactions energy: -346.739 where: short stacking energy: -133.158 Base-Backbone interact. energy: -0.753 local terms energy: -117.539587 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.166044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.166044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.253305 (E_RNA) where: Base-Base interactions energy: -444.094 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.001 local terms energy: -165.158469 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -599.703507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.703507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.858627 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.000 local terms energy: -161.156128 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -587.007460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.417799 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.002 local terms energy: -161.342689 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -48.257 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -582.184070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.184070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621607 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.044 local terms energy: -153.252852 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.789 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: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -575.201666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795018 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.157 local terms energy: -166.093870 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -569.987714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.987714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215439 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.145 local terms energy: -154.357004 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.385 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -562.753357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.753357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980858 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.002 local terms energy: -144.197935 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.138 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -554.540928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590633 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.023 local terms energy: -133.066020 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -46.189 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -538.608374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.088648 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.006 local terms energy: -138.178009 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -470.257490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.257490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.970965 (E_RNA) where: Base-Base interactions energy: -343.315 where: short stacking energy: -124.397 Base-Backbone interact. energy: 6.399 local terms energy: -136.055026 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -604.430049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.430049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.767252 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.043 local terms energy: -169.076697 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.753 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -597.147646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223314 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.004 local terms energy: -162.343009 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -589.827725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090203 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.006 local terms energy: -163.487560 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -576.391642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893688 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.001 local terms energy: -154.455700 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.755 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -573.268493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683108 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.001 local terms energy: -151.273134 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -48.995 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -564.030121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.370952 (E_RNA) where: Base-Base interactions energy: -400.778 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.001 local terms energy: -163.591780 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.418 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -551.614306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.614306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352954 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.133 local terms energy: -148.159919 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.392 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -563.429417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.429417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634160 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.004 local terms energy: -148.909302 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -516.976844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.976844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.353598 (E_RNA) where: Base-Base interactions energy: -386.722 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.437 local terms energy: -130.289213 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -474.001571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.001571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.348951 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -125.309 Base-Backbone interact. energy: 7.982 local terms energy: -136.830967 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -602.346229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.346229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690061 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.001 local terms energy: -166.472971 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.618656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941391 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.315 local terms energy: -167.938717 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.786 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -587.259981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383916 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.002 local terms energy: -167.021454 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -579.913670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249327 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.004 local terms energy: -152.096146 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -567.439435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681448 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.010 local terms energy: -152.092028 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -565.911710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.299125 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.002 local terms energy: -148.575187 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -47.689 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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -564.045541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.045541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337004 (E_RNA) where: Base-Base interactions energy: -414.393 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.239 local terms energy: -149.705131 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -557.847987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.450998 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.283 local terms energy: -149.475441 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -465.980842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.980842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.223647 (E_RNA) where: Base-Base interactions energy: -360.813 where: short stacking energy: -132.885 Base-Backbone interact. energy: -0.139 local terms energy: -106.271751 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -512.400321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.400321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.970570 (E_RNA) where: Base-Base interactions energy: -377.797 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.001 local terms energy: -136.172743 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -598.657375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050881 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.001 local terms energy: -171.748686 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -594.148858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.148858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432924 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.003 local terms energy: -160.641997 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -47.752 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -592.669979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.720901 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.001 local terms energy: -157.341461 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -576.127593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.127593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315287 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.010 local terms energy: -158.867082 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -579.703484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031271 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.001 local terms energy: -148.816627 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -48.793 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: 401 Temperature: 1.150000 Total energy: -576.617435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.459213 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.292 local terms energy: -159.496320 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -52.411 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -556.876085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039178 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.001 local terms energy: -145.296266 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -565.151767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.151767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.389248 (E_RNA) where: Base-Base interactions energy: -411.184 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.001 local terms energy: -154.203949 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.771 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -476.522319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.522319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.604440 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.721 local terms energy: -123.165877 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -539.381341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.381341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.944629 (E_RNA) where: Base-Base interactions energy: -398.983 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.002 local terms energy: -140.959297 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -598.492559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.492559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.751602 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.003 local terms energy: -163.481015 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -600.405060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.052520 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.000 local terms energy: -171.887577 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.645 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -575.829348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030585 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.001 local terms energy: -154.332679 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -583.235043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297819 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.123 local terms energy: -157.963628 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -581.670962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.892632 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.002 local terms energy: -156.105255 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.208 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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -570.248377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.248377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402049 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.001 local terms energy: -147.095181 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -555.712090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.712090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808271 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.004 local terms energy: -135.753123 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -44.324 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -550.215896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.605690 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.188 local terms energy: -143.867483 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -545.651490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.651490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.162943 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.002 local terms energy: -131.551040 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -455.586135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.586135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.877043 (E_RNA) where: Base-Base interactions energy: -345.286 where: short stacking energy: -124.567 Base-Backbone interact. energy: 1.436 local terms energy: -113.027051 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -604.437651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.555389 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.001 local terms energy: -170.295501 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -52.003 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -589.109908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.554543 (E_RNA) where: Base-Base interactions energy: -429.757 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.001 local terms energy: -159.796787 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -51.320 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -593.644101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.644101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.724953 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.001 local terms energy: -162.624537 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -584.582904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.582904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980916 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.001 local terms energy: -158.698195 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -579.723867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.723867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890228 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.010 local terms energy: -150.000265 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.541 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -576.938645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.040703 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.244 local terms energy: -154.369337 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.218 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -551.365528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.365528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757659 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.000 local terms energy: -145.749208 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -567.789692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.068581 (E_RNA) where: Base-Base interactions energy: -417.238 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.001 local terms energy: -151.081836 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -552.767475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.058543 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.001 local terms energy: -134.740399 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -472.040725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.040725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.526513 (E_RNA) where: Base-Base interactions energy: -340.241 where: short stacking energy: -121.676 Base-Backbone interact. energy: 7.345 local terms energy: -143.715495 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -586.377739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487714 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.043 local terms energy: -157.374679 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -45.884 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: 404 Temperature: 0.950000 Total energy: -599.318617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.532482 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.325 local terms energy: -166.398322 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -588.290219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.290219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448642 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.002 local terms energy: -161.404010 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -588.705965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.276158 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.002 local terms energy: -164.726536 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.491 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -575.541824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655042 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.587 local terms energy: -155.719835 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -568.902111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066805 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.079 local terms energy: -152.644303 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -49.998 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -568.351261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.742778 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -159.734 Base-Backbone interact. energy: 0.906 local terms energy: -148.211674 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -540.704673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.704673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.903776 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -159.688 Base-Backbone interact. energy: 0.006 local terms energy: -124.454835 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -523.195658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.195658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.162865 (E_RNA) where: Base-Base interactions energy: -381.434 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.039 local terms energy: -142.689272 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -48.043 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -461.037796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.037796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.221644 (E_RNA) where: Base-Base interactions energy: -341.893 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.609 local terms energy: -120.720022 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 2.184 (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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -597.224872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.582557 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.009 local terms energy: -169.186825 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.970073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.970073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.445480 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.002 local terms energy: -175.250871 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.414 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: 405 Temperature: 1.000000 Total energy: -585.324368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.629006 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.000 local terms energy: -167.338074 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -578.031536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.031536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307292 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.003 local terms energy: -147.263605 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -579.096828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.665629 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.001 local terms energy: -158.178928 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -567.732473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016822 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -156.682 Base-Backbone interact. energy: 0.355 local terms energy: -151.508495 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -563.901774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160099 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.050 local terms energy: -148.188638 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -547.091200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.091200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435987 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.083 local terms energy: -143.355391 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -543.022547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.022547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.179858 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -149.858 Base-Backbone interact. energy: 0.535 local terms energy: -139.086679 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -45.273 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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -438.565844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.565844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.493023 (E_RNA) where: Base-Base interactions energy: -322.333 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.139 local terms energy: -121.020847 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -617.999265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.999265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.021037 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.001 local terms energy: -181.833419 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -594.629926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.812635 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.002 local terms energy: -165.365800 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -595.497921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.888789 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.004 local terms energy: -160.890458 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -572.035112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218754 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.082 local terms energy: -154.164620 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -571.654138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.654138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982382 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.002 local terms energy: -145.399769 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -570.893104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334583 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.156 local terms energy: -151.635291 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -559.288000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.288000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.474038 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.002 local terms energy: -153.093828 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -552.513364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.513364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.974444 (E_RNA) where: Base-Base interactions energy: -410.830 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.006 local terms energy: -142.138416 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.770 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: 406 Temperature: 1.300000 Total energy: -541.544689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.038400 (E_RNA) where: Base-Base interactions energy: -405.532 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.281 local terms energy: -136.225633 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -46.566 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: 406 Temperature: 1.350000 Total energy: -421.043135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.043135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.465763 (E_RNA) where: Base-Base interactions energy: -308.831 where: short stacking energy: -118.183 Base-Backbone interact. energy: 0.182 local terms energy: -117.817065 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -604.740312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974796 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.001 local terms energy: -158.973386 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -52.334 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: 407 Temperature: 0.950000 Total energy: -600.601938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664210 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.001 local terms energy: -166.868163 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -587.676372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959111 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.594 local terms energy: -163.042114 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -578.844341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426414 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.001 local terms energy: -156.883249 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -570.972975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.972975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497622 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.019 local terms energy: -157.832865 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -568.833109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.833109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.030818 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.003 local terms energy: -156.547388 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.967 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -561.750807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.750807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873727 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -154.837 Base-Backbone interact. energy: 0.165 local terms energy: -144.068791 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -51.769 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -551.821177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198303 (E_RNA) where: Base-Base interactions energy: -418.855 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.002 local terms energy: -133.341184 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -551.133765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.133765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323584 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.004 local terms energy: -139.276350 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -46.969 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -415.107616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.107616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.079267 (E_RNA) where: Base-Base interactions energy: -304.386 where: short stacking energy: -118.590 Base-Backbone interact. energy: 0.161 local terms energy: -116.854283 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. 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: -605.824766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987152 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -176.165 Base-Backbone interact. energy: -0.002 local terms energy: -163.480412 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.975 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: 408 Temperature: 0.950000 Total energy: -602.687537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.687537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.905221 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.240 local terms energy: -165.859988 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -576.814218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.814218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002586 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.001 local terms energy: -150.088309 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -593.772871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183983 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.291 local terms energy: -165.689931 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -579.074733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.269582 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.001 local terms energy: -149.516361 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -569.531436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667521 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.008 local terms energy: -157.968025 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -556.265183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.265183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.195710 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.002 local terms energy: -141.295622 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -48.627 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: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -552.313885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.313885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081106 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.011 local terms energy: -143.384300 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -563.090555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420905 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.006 local terms energy: -156.301287 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -428.059834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.059834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.588381 (E_RNA) where: Base-Base interactions energy: -320.017 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.323 local terms energy: -118.247835 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 10.529 (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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -596.928774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.928774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304081 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.000 local terms energy: -160.096048 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -592.838110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.838110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.968212 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.004 local terms energy: -160.647415 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -582.674117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.060844 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.007 local terms energy: -157.832806 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.570 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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -578.764202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149475 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.041 local terms energy: -159.736778 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -579.828488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105284 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.002 local terms energy: -152.439215 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -49.124 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: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -573.417381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.417381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751734 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.038 local terms energy: -153.088963 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -548.441085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734750 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -153.364 Base-Backbone interact. energy: 0.773 local terms energy: -143.760767 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -541.404646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.404646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138179 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.002 local terms energy: -142.909275 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -544.700283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.700283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.136272 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.011 local terms energy: -150.257025 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -448.815488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.815488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.757279 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -115.768 Base-Backbone interact. energy: 2.829 local terms energy: -113.365126 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -600.831994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.831994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140093 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.000 local terms energy: -163.344537 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -596.479634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.835926 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.001 local terms energy: -160.660870 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -579.949188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.949188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.518037 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.000 local terms energy: -156.576773 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.050 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -573.093325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214466 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.009 local terms energy: -147.252263 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -577.609417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.609417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.843120 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.156 local terms energy: -155.533285 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -564.084666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568471 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.002 local terms energy: -152.716603 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.673 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -559.766142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.463856 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.003 local terms energy: -150.415382 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.486 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -564.852654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.260245 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.001 local terms energy: -152.345675 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -49.861 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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -542.648830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.648830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055326 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.002 local terms energy: -136.412202 where: bonds (distance) C4'-P energy: -7.417 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -457.023033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.023033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.929844 (E_RNA) where: Base-Base interactions energy: -350.044 where: short stacking energy: -123.500 Base-Backbone interact. energy: 1.126 local terms energy: -111.011468 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -33.383 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -599.862269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435530 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.044 local terms energy: -167.390717 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -602.298172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.298172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447782 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.002 local terms energy: -164.039545 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -587.711771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760663 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.000 local terms energy: -154.376727 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -577.138073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.525524 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -165.149 Base-Backbone interact. energy: 1.053 local terms energy: -155.598395 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -566.842076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.034757 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.018 local terms energy: -153.772166 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -572.153382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.333171 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.002 local terms energy: -145.471854 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -558.223106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.223106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671581 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.305 local terms energy: -142.650762 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -556.115683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.115683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353681 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.010 local terms energy: -151.803124 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.554 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: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -550.338883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.338883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616802 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.009 local terms energy: -144.777650 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.110 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -455.298394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.298394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.162301 (E_RNA) where: Base-Base interactions energy: -343.893 where: short stacking energy: -126.560 Base-Backbone interact. energy: 0.314 local terms energy: -115.583655 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -605.290592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.290592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.475474 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.001 local terms energy: -167.323624 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -51.646 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -594.345623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528846 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.001 local terms energy: -165.565831 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.673 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -586.505212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769950 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -158.324162 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -585.665022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.328876 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.001 local terms energy: -158.689405 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -580.069526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288008 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.123 local terms energy: -148.992541 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.093 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: 412 Temperature: 1.150000 Total energy: -568.043648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.312622 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.213 local terms energy: -147.201230 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.045 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: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -553.166804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.166804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.722591 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.007 local terms energy: -143.878983 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -555.765699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.765699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246972 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.007 local terms energy: -137.496835 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -534.245900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.626914 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.096 local terms energy: -134.142623 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -448.714470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.714470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.012066 (E_RNA) where: Base-Base interactions energy: -333.769 where: short stacking energy: -121.644 Base-Backbone interact. energy: -1.638 local terms energy: -120.605169 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -603.884108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235261 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -173.419 Base-Backbone interact. energy: -0.123 local terms energy: -160.703695 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -581.282890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.282890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542793 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.043 local terms energy: -167.774481 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -587.575093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.575093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994897 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.123 local terms energy: -158.906611 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.396 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -576.247913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.247913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456044 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.009 local terms energy: -149.157439 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -576.978165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.307678 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.001 local terms energy: -150.978885 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -565.203390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347207 (E_RNA) where: Base-Base interactions energy: -410.140 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.043 local terms energy: -155.164402 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -547.456271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.071342 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.003 local terms energy: -137.454847 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -537.033928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.033928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336266 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.048 local terms energy: -141.461553 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -48.592 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -548.849763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069107 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.013 local terms energy: -144.526150 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -48.090 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: 413 Temperature: 1.350000 Total energy: -490.882070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.882070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.359236 (E_RNA) where: Base-Base interactions energy: -356.997 where: short stacking energy: -130.974 Base-Backbone interact. energy: 0.165 local terms energy: -134.527060 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -585.484701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.484701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563095 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.001 local terms energy: -158.855210 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.429343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753773 (E_RNA) where: Base-Base interactions energy: -441.928 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.212 local terms energy: -159.613974 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -592.093412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176246 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.001 local terms energy: -160.146548 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -582.353224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.353224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431906 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.002 local terms energy: -150.966696 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -572.223236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.223236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.541184 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.004 local terms energy: -152.607919 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -570.682372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786893 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.001 local terms energy: -151.282919 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -548.859662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.372105 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.022 local terms energy: -139.979077 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -551.818156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.818156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.374064 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.014 local terms energy: -137.557957 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -468.842407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.842407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957574 (E_RNA) where: Base-Base interactions energy: -337.239 where: short stacking energy: -130.575 Base-Backbone interact. energy: 1.366 local terms energy: -137.084602 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 4.115 (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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -537.662433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.662433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588899 (E_RNA) where: Base-Base interactions energy: -405.456 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.001 local terms energy: -133.132419 where: bonds (distance) C4'-P energy: -9.047 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -585.416308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.740627 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.005 local terms energy: -158.452401 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -588.221751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.306019 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -165.413408 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.382 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -591.291903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.291903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.392768 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.045 local terms energy: -160.575160 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -588.893869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057765 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.122 local terms energy: -160.676655 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -50.579 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: 415 Temperature: 1.100000 Total energy: -573.797634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.991530 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.238 local terms energy: -161.818286 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -561.695649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.695649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061384 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.007 local terms energy: -143.475397 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -562.929503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.929503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.409787 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.011 local terms energy: -159.266129 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -558.229383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.229383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.904813 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.001 local terms energy: -144.178129 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.824 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -491.272066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.272066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271334 (E_RNA) where: Base-Base interactions energy: -377.261 where: short stacking energy: -136.003 Base-Backbone interact. energy: 0.482 local terms energy: -115.492704 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -541.257821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.257821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792291 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.001 local terms energy: -142.004788 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -48.838 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -605.400539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.400539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886960 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.001 local terms energy: -166.941681 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -585.270175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490592 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.122 local terms energy: -158.890665 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -587.333844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.333844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571655 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.008 local terms energy: -157.613789 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.186 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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -574.022879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.022879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301423 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.001 local terms energy: -149.046341 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -568.378313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616994 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.002 local terms energy: -148.052239 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -570.441064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.691144 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -158.503 Base-Backbone interact. energy: 0.402 local terms energy: -157.514998 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -566.216577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.216577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.632462 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.002 local terms energy: -152.091426 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -51.288 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -548.391582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.391582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.867061 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.004 local terms energy: -136.387646 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -566.109923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.109923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.902971 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.000 local terms energy: -155.266578 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -492.017910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.017910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.787408 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -134.599 Base-Backbone interact. energy: 2.871 local terms energy: -125.093035 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -605.989905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.127906 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.006 local terms energy: -163.100054 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.998 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: 417 Temperature: 0.950000 Total energy: -588.692109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.073376 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.014 local terms energy: -159.463245 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -585.290215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.677301 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.157 local terms energy: -151.999466 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.242 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -580.710857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.710857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813635 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.588 local terms energy: -145.157828 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -574.508211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708727 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.286 local terms energy: -158.714000 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -582.801159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192116 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.125 local terms energy: -159.102279 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -561.185653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492209 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.022 local terms energy: -143.269501 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -551.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.636556 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.003 local terms energy: -141.543919 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -540.574230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.574230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.719583 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.001 local terms energy: -131.337524 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -44.780 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -481.206547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.206547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.319384 (E_RNA) where: Base-Base interactions energy: -367.024 where: short stacking energy: -134.025 Base-Backbone interact. energy: 1.529 local terms energy: -117.824357 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -600.322098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.322098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588990 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.002 local terms energy: -164.070327 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.976 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -588.874967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394618 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.001 local terms energy: -157.618704 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -52.115 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -579.308303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423641 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.003 local terms energy: -149.382412 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -582.658255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.658255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774004 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.041 local terms energy: -146.737737 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -584.914391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316382 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.004 local terms energy: -154.748956 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.152 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -564.826812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.826812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156778 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.000 local terms energy: -146.243433 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -549.197760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.899934 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.010 local terms energy: -136.779578 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.702 (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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -551.442597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.442597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.721520 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.124 local terms energy: -136.372261 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -468.608625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.608625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.199723 (E_RNA) where: Base-Base interactions energy: -347.224 where: short stacking energy: -131.508 Base-Backbone interact. energy: -1.639 local terms energy: -121.336168 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 1.591 (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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -535.487340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.487340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304611 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.002 local terms energy: -143.166977 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.354 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -613.259634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.259634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404153 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.004 local terms energy: -165.452784 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -592.895333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930418 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.000 local terms energy: -163.831121 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.040 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -593.143758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.524025 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.000 local terms energy: -174.792253 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -51.021 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -582.434955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548209 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.008 local terms energy: -152.669881 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -569.803849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.803849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.638940 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.238 local terms energy: -154.151192 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -557.281303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549319 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.004 local terms energy: -139.984916 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -557.436352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594295 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.003 local terms energy: -152.186273 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -550.878844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.878844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.228925 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.005 local terms energy: -141.621420 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -45.676 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: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -500.941392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.941392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.440846 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -128.855 Base-Backbone interact. energy: 0.267 local terms energy: -137.973982 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.499 (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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -529.156346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.156346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474071 (E_RNA) where: Base-Base interactions energy: -392.752 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.002 local terms energy: -136.719973 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -44.887 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: 420 Temperature: 0.900000 Total energy: -600.590492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032294 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.000 local terms energy: -164.927426 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -594.850639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.850639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136440 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.001 local terms energy: -162.720103 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -591.968439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037485 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.001 local terms energy: -157.848586 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -573.111681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.776522 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.041 local terms energy: -155.124786 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.949 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -571.382583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794216 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.003 local terms energy: -154.861867 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -573.951083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038676 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.001 local terms energy: -144.490410 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -565.656646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.656646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764884 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.000 local terms energy: -151.439549 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -546.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.057600 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.125 local terms energy: -135.058984 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -48.689 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: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -538.357408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.357408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.783502 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.000 local terms energy: -137.389994 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -490.217856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.217856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.955054 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -134.752 Base-Backbone interact. energy: -1.453 local terms energy: -140.603386 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -602.217545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565097 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.000 local terms energy: -168.118172 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -52.857 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -594.391816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.391816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612288 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.001 local terms energy: -167.340519 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.932 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -591.646395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.703548 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.000 local terms energy: -157.571311 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -571.491513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952358 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.042 local terms energy: -151.519428 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -586.405947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.405947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828863 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.013 local terms energy: -163.187871 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.423 (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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -572.950165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.950165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192679 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.001 local terms energy: -147.603093 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -50.934 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -560.839626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.485753 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.005 local terms energy: -149.947235 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.449 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -549.613616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.613616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.982730 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.002 local terms energy: -139.653642 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -541.592731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.636981 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.008 local terms energy: -134.558368 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.746 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: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -473.754277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.754277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.744630 (E_RNA) where: Base-Base interactions energy: -347.209 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.081 local terms energy: -127.454269 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -607.370678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429638 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.000 local terms energy: -171.203665 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -596.985131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.004088 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.001 local terms energy: -166.145610 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -588.286637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807553 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.002 local terms energy: -153.888266 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -587.775411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.775411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017278 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.003 local terms energy: -167.592443 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.242 (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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -573.585251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.046671 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.008 local terms energy: -154.178516 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.699 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: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -570.144038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778603 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.002 local terms energy: -159.337827 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -557.313707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640832 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.002 local terms energy: -141.789674 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -47.895 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -551.295830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.426680 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.044 local terms energy: -155.481796 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -45.949 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -536.822378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.822378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.259829 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.028 local terms energy: -134.593396 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -473.115245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.115245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.569912 (E_RNA) where: Base-Base interactions energy: -358.701 where: short stacking energy: -127.018 Base-Backbone interact. energy: -0.461 local terms energy: -118.408482 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 4.455 (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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -598.631094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.631094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.822909 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.290 local terms energy: -163.589539 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.793 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -591.277574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408020 (E_RNA) where: Base-Base interactions energy: -436.567 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.014 local terms energy: -154.827389 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -584.268027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426053 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.001 local terms energy: -159.175056 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -581.794209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.300017 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.003 local terms energy: -161.661043 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.393 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: 423 Temperature: 1.100000 Total energy: -567.304698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.639381 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.006 local terms energy: -153.238216 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -559.702873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.149726 (E_RNA) where: Base-Base interactions energy: -407.391 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.157 local terms energy: -152.602518 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -559.890644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.890644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495980 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.004 local terms energy: -153.525381 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -546.064018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.847753 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.246 local terms energy: -139.883097 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -48.147 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -552.237475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570395 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.001 local terms energy: -142.913622 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -47.671 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: 423 Temperature: 1.350000 Total energy: -450.660438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.660438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.533956 (E_RNA) where: Base-Base interactions energy: -343.073 where: short stacking energy: -123.996 Base-Backbone interact. energy: 4.141 local terms energy: -114.602617 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 2.874 (S_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: 424 Temperature: 0.900000 Total energy: -601.400482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.649775 (E_RNA) where: Base-Base interactions energy: -439.524 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.014 local terms energy: -162.111882 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -49.398 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: 424 Temperature: 0.950000 Total energy: -592.865606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171725 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.000 local terms energy: -160.892468 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -594.596918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870235 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -172.624 Base-Backbone interact. energy: -0.002 local terms energy: -156.865316 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -583.267615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.267615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426454 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.001 local terms energy: -153.545954 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.936 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -574.869305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900082 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.001 local terms energy: -158.820617 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -559.338607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.766545 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.062 local terms energy: -136.891508 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -565.726638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.726638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.016005 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.001 local terms energy: -147.705968 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -550.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.945866 (E_RNA) where: Base-Base interactions energy: -396.230 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.242 local terms energy: -155.473219 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -45.883 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -541.842040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.842040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.268241 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.001 local terms energy: -143.878855 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -435.872073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.872073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.056117 (E_RNA) where: Base-Base interactions energy: -318.169 where: short stacking energy: -116.808 Base-Backbone interact. energy: 0.263 local terms energy: -127.150263 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 9.184 (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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -602.197817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.197817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450649 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.402 local terms energy: -168.141455 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -592.078970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.078970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441914 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.400 local terms energy: -161.613060 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.607 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: 425 Temperature: 1.000000 Total energy: -592.449744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646955 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -167.337 Base-Backbone interact. energy: 0.806 local terms energy: -159.274752 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -575.879203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346506 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.004 local terms energy: -148.834364 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -579.484925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.484925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.861237 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.279 local terms energy: -161.596633 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -581.205988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.205988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302998 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.042 local terms energy: -150.964100 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.438 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -557.030411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.776000 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.046 local terms energy: -148.547101 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.222 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: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -559.990520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.990520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270837 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.003 local terms energy: -148.322264 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -533.489093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.489093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.902990 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.001 local terms energy: -135.418743 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -473.985864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.985864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.718481 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -128.186 Base-Backbone interact. energy: -1.354 local terms energy: -139.167515 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -600.171060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417922 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.001 local terms energy: -161.860197 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -595.585294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.585294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759991 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.003 local terms energy: -167.778018 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -587.814209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.908904 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.005 local terms energy: -160.336732 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -582.408669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557742 (E_RNA) where: Base-Base interactions energy: -424.787 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.001 local terms energy: -157.769781 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -46.158 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -588.128567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825897 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -164.767712 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -49.569 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -564.610705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.610705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446471 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.001 local terms energy: -149.946944 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -569.168416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.168416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539324 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.005 local terms energy: -158.330378 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -562.784084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958215 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.001 local terms energy: -146.614923 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -48.178 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -484.380527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.380527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.321415 (E_RNA) where: Base-Base interactions energy: -362.468 where: short stacking energy: -134.211 Base-Backbone interact. energy: 1.451 local terms energy: -125.304615 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -555.795330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.795330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.273509 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.123 local terms energy: -145.558528 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -604.419587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.419587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475342 (E_RNA) where: Base-Base interactions energy: -434.023 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.002 local terms energy: -170.450252 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -50.311 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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -592.597876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.689415 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.001 local terms energy: -170.722848 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -583.704861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810626 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.001 local terms energy: -143.531184 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -584.185718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503052 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.123 local terms energy: -163.081087 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -572.280145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454257 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.010 local terms energy: -156.814232 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.533 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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -579.529613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.760276 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.051 local terms energy: -156.754859 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -556.956282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311148 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.002 local terms energy: -145.726063 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -561.685968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913930 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.042 local terms energy: -152.761044 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.141 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: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -489.554539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.554539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.549872 (E_RNA) where: Base-Base interactions energy: -366.327 where: short stacking energy: -132.738 Base-Backbone interact. energy: 2.135 local terms energy: -126.357887 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -546.514256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.514256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.958307 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.156 local terms energy: -154.109270 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -47.240 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -599.308953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.308953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.675920 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.000 local terms energy: -164.312871 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -585.300758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825458 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.001 local terms energy: -155.991167 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.358 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: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -592.210818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434632 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.004 local terms energy: -167.355421 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.244 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -580.066962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.225611 (E_RNA) where: Base-Base interactions energy: -419.142 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.003 local terms energy: -161.080937 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.224 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: 428 Temperature: 1.100000 Total energy: -569.675629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910909 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.126 local terms energy: -143.387365 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -562.703572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.703572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383852 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.003 local terms energy: -142.679560 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -572.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.339471 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.001 local terms energy: -158.982348 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.778 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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -568.909323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.909323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178143 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.009 local terms energy: -148.666128 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -546.778446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.778446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352798 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.001 local terms energy: -146.841557 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.136 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -475.772674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.772674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.590218 (E_RNA) where: Base-Base interactions energy: -347.423 where: short stacking energy: -129.724 Base-Backbone interact. energy: -1.143 local terms energy: -129.023963 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -601.598283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.598283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659561 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.005 local terms energy: -160.796970 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -594.786867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.786867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180699 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -170.402 Base-Backbone interact. energy: 0.257 local terms energy: -163.591170 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -595.890798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.890798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942554 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.000 local terms energy: -163.663492 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -583.483192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763336 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.001 local terms energy: -157.151384 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.064 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: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -575.088596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.088596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299191 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.009 local terms energy: -151.329829 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -576.801689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.996625 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.012 local terms energy: -162.421078 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -52.640 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -564.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.090493 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.005 local terms energy: -161.260473 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -553.933584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480706 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.292 local terms energy: -157.701784 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -542.161348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.161348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.522500 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.597 local terms energy: -135.191854 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -474.735094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.735094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.139084 (E_RNA) where: Base-Base interactions energy: -342.885 where: short stacking energy: -124.722 Base-Backbone interact. energy: 0.896 local terms energy: -134.150069 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -603.474820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.474820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.602148 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.000 local terms energy: -168.007015 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -50.232 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -591.390702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.559305 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.002 local terms energy: -155.998215 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -602.962487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.962487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.100294 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.042 local terms energy: -159.724306 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -586.207204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916254 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.002 local terms energy: -154.758244 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.711 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: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -570.753151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.753151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896761 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.000 local terms energy: -156.131228 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.480 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.003531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490277 (E_RNA) where: Base-Base interactions energy: -410.980 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.043 local terms energy: -159.466376 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -560.497625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610670 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.043 local terms energy: -149.907580 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.906 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -549.353413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.353413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.734919 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.047 local terms energy: -139.470678 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -49.473 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -528.390013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.390013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514903 (E_RNA) where: Base-Base interactions energy: -391.417 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.217 local terms energy: -136.880632 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -47.270 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -470.919929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.919929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.277022 (E_RNA) where: Base-Base interactions energy: -348.277 where: short stacking energy: -123.318 Base-Backbone interact. energy: -1.319 local terms energy: -125.680663 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 4.357 (S_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: 431 Temperature: 0.900000 Total energy: -602.111845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360363 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.002 local terms energy: -169.532412 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -52.470 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -595.456399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795669 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.000 local terms energy: -166.108649 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -594.985379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017999 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.045 local terms energy: -160.484686 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -576.510504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529839 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.005 local terms energy: -147.938028 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -582.865116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200516 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.002 local terms energy: -162.291212 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -567.343282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620639 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.291 local terms energy: -142.360960 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -562.103950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613654 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.516 local terms energy: -149.115211 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.932 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: 431 Temperature: 1.250000 Total energy: -549.677370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.012894 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.003 local terms energy: -137.194963 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -529.075714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.075714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.083505 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.528 local terms energy: -134.319389 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -463.204883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.078748 (E_RNA) where: Base-Base interactions energy: -337.432 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.277 local terms energy: -128.370150 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -596.396885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912520 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.124 local terms energy: -164.330550 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.815 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: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -595.882675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055403 (E_RNA) where: Base-Base interactions energy: -430.295 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.003 local terms energy: -165.758035 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -590.690510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912694 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -172.683 Base-Backbone interact. energy: -0.002 local terms energy: -154.341740 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -586.521311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.650136 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.126 local terms energy: -161.532499 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -571.771531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094334 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.082 local terms energy: -149.929950 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -570.110479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.110479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487244 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.002 local terms energy: -148.642657 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.140 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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -561.040203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204181 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.063 local terms energy: -143.750042 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -49.485 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -547.018382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.018382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.862328 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.002 local terms energy: -144.456674 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -524.443603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.443603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.715088 (E_RNA) where: Base-Base interactions energy: -397.071 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.243 local terms energy: -127.401092 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -473.013648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.013648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.853992 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -128.279 Base-Backbone interact. energy: -0.477 local terms energy: -125.921815 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -595.432116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630776 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.001 local terms energy: -165.782876 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -49.874 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: 433 Temperature: 0.950000 Total energy: -596.018347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213831 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.001 local terms energy: -168.123625 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.931 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -599.681575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276487 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -175.202 Base-Backbone interact. energy: -0.001 local terms energy: -163.177382 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -48.183 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -583.063827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.063827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324957 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.002 local terms energy: -155.776767 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.207 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -576.018469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990255 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.004 local terms energy: -160.925678 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -573.613789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813301 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.001 local terms energy: -152.669857 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -570.279616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485917 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.001 local terms energy: -150.723361 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -539.578528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.578528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989797 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -144.176 Base-Backbone interact. energy: -0.004 local terms energy: -144.070318 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -536.443134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.807764 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -151.662 Base-Backbone interact. energy: 0.073 local terms energy: -149.976015 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -468.170794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.170794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.116531 (E_RNA) where: Base-Base interactions energy: -346.191 where: short stacking energy: -125.601 Base-Backbone interact. energy: -0.851 local terms energy: -124.073990 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -38.407 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -593.921835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.921835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289754 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.001 local terms energy: -165.676241 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -590.478984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600535 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.017 local terms energy: -165.115178 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -52.075 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -583.622685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.622685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.150216 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -156.555073 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -584.437381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.437381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.670320 (E_RNA) where: Base-Base interactions energy: -435.856 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.003 local terms energy: -148.812109 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.121 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -568.641213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804956 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.001 local terms energy: -150.714427 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -562.661785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838160 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.002 local terms energy: -144.363513 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -545.741836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.741836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.090397 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.007 local terms energy: -138.319009 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -48.674 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -553.748674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102876 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.087 local terms energy: -146.527159 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -49.531 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -498.674493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.674493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.756894 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -137.394 Base-Backbone interact. energy: -1.024 local terms energy: -129.498168 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -547.258828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.597559 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.012 local terms energy: -137.520339 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.371 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -603.609216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822244 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.623571 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -592.657126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.657126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.921308 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.165 local terms energy: -160.279461 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -588.961258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050258 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.002 local terms energy: -154.120302 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -569.653658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.653658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963615 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.005 local terms energy: -155.853310 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.285 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -575.996409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.259940 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.001 local terms energy: -159.697425 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.425 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -582.532972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620575 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.001 local terms energy: -152.902076 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -544.714077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407408 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.006 local terms energy: -139.792744 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -559.931185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.931185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.182230 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.001 local terms energy: -151.188829 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -50.095 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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -479.809380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.809380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.812453 (E_RNA) where: Base-Base interactions energy: -354.951 where: short stacking energy: -128.166 Base-Backbone interact. energy: 0.695 local terms energy: -126.556899 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -36.759 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: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -535.263350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.263350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827138 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -142.465 Base-Backbone interact. energy: 0.670 local terms energy: -139.832654 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -47.557 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -605.080286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.080286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154926 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.041 local terms energy: -167.657561 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -600.467869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733574 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.156 local terms energy: -161.266664 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.440 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -577.196044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.196044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.444968 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.043 local terms energy: -146.918266 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -573.035666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.035666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136720 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.000 local terms energy: -157.329059 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -585.220134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917193 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.000 local terms energy: -162.897890 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -52.333 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -564.301423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615729 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.282 local terms energy: -152.794214 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -546.022208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.022208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.298338 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.009 local terms energy: -146.221208 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -547.752156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.752156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367633 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.031 local terms energy: -141.991615 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.530 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -559.275967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.275967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.936208 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -156.676 Base-Backbone interact. energy: 0.863 local terms energy: -152.511241 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.197 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: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -491.744970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.744970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.721746 (E_RNA) where: Base-Base interactions energy: -370.129 where: short stacking energy: -133.846 Base-Backbone interact. energy: 1.172 local terms energy: -125.764543 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -602.471954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887461 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.003 local terms energy: -163.518313 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -600.587887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838607 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.001 local terms energy: -163.984857 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -588.463829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.463829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595600 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.002 local terms energy: -157.923210 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.259 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: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -572.576267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.576267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.836476 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.001 local terms energy: -159.774581 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -583.972351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.972351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274956 (E_RNA) where: Base-Base interactions energy: -426.042 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.001 local terms energy: -158.461069 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -569.306965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.517779 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.000 local terms energy: -149.439075 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.024 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: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -572.482352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.789455 (E_RNA) where: Base-Base interactions energy: -422.295 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.004 local terms energy: -150.489992 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -545.901876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.901876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.306055 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.258 local terms energy: -136.748678 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -545.380012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.380012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.712403 (E_RNA) where: Base-Base interactions energy: -404.936 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.006 local terms energy: -140.771242 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -48.777 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -488.813929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.813929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.455487 (E_RNA) where: Base-Base interactions energy: -378.076 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.526 local terms energy: -110.903055 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -591.040600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202850 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.002 local terms energy: -159.191384 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -594.530995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.530995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668503 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.149 local terms energy: -164.789229 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -577.375107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844635 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.240 local terms energy: -148.370835 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -580.594165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.594165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.921537 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.002 local terms energy: -159.693949 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -575.834883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.834883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306029 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.002 local terms energy: -158.905391 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.038 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: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -561.719637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.110102 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.000 local terms energy: -150.681362 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -546.636217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323119 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.003 local terms energy: -144.433178 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -561.791141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.006321 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.002 local terms energy: -143.663024 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -47.917 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -498.636765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.636765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.352053 (E_RNA) where: Base-Base interactions energy: -362.617 where: short stacking energy: -131.840 Base-Backbone interact. energy: -1.194 local terms energy: -135.540363 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -544.198203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.198203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.337855 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.000 local terms energy: -145.351129 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.213 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -594.374084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407603 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.003 local terms energy: -157.174156 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -610.678846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.787354 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.156 local terms energy: -167.709798 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -589.791745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134519 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.123 local terms energy: -167.151945 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.245 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: 439 Temperature: 1.050000 Total energy: -582.991706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.481784 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.123 local terms energy: -163.269309 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -582.911078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050856 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.042 local terms energy: -162.107676 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -575.330008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.824755 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.010 local terms energy: -163.857146 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -567.667713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.667713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898745 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -159.000 Base-Backbone interact. energy: 0.713 local terms energy: -156.089190 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -504.739871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.739871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.059859 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -131.764 Base-Backbone interact. energy: -0.290 local terms energy: -126.947004 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -555.304387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.304387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.876018 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.001 local terms energy: -143.770265 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -535.594217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.594217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.890913 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.017 local terms energy: -136.339708 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -608.260443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.260443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.337084 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.123 local terms energy: -167.135846 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -608.395914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.395914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.514935 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.000 local terms energy: -171.912077 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -50.422 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: 440 Temperature: 1.000000 Total energy: -581.785221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.003859 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.041 local terms energy: -156.140798 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -583.757901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834521 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.001 local terms energy: -157.088882 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -575.307966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.535439 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.212 local terms energy: -151.480325 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -555.156375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.156375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273264 (E_RNA) where: Base-Base interactions energy: -408.817 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.050 local terms energy: -146.406299 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -562.707304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052569 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.014 local terms energy: -148.695447 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -500.254181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.254181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.390501 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.655 local terms energy: -134.494569 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.687 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -551.437176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.437176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.936771 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.002 local terms energy: -146.570417 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -44.076 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -536.884419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.884419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.280113 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.054 local terms energy: -132.858896 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -50.321 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.019394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.019394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181143 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.002 local terms energy: -161.881745 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -588.316977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.478526 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.001 local terms energy: -149.612761 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -595.924155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060980 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.000 local terms energy: -165.225275 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -48.396 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -588.293111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309554 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.036 local terms energy: -156.387145 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -591.281930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806089 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.001 local terms energy: -164.899616 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -560.633247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899378 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.008 local terms energy: -138.256509 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -556.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374492 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.239 local terms energy: -152.575931 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.284 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: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -551.791494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.791494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.163237 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.001 local terms energy: -147.574851 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -508.425407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.425407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280663 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -145.294 Base-Backbone interact. energy: 5.605 local terms energy: -120.273331 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -523.025449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.025449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.337363 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.001 local terms energy: -136.375088 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -44.985 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -605.512381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664187 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.001 local terms energy: -167.487670 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -588.003942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.003942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315474 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.360 local terms energy: -153.668528 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -584.074937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227433 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.001 local terms energy: -159.172942 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -49.273 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -579.899962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.049908 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.003 local terms energy: -156.054335 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -578.424008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.838024 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.126 local terms energy: -160.240513 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -573.393936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.393936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790020 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.001 local terms energy: -150.629707 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.396 (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: 442 Temperature: 1.200000 Total energy: -555.526934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082707 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.004 local terms energy: -146.161387 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -548.630996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.118482 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.003 local terms energy: -147.173355 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -560.271127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.271127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462937 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.002 local terms energy: -143.297749 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -482.524478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.524478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.155648 (E_RNA) where: Base-Base interactions energy: -360.943 where: short stacking energy: -132.202 Base-Backbone interact. energy: -0.102 local terms energy: -122.110857 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -37.881 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -605.551682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.551682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.784216 (E_RNA) where: Base-Base interactions energy: -442.126 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.001 local terms energy: -163.656996 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.993 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -605.887130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.887130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.300473 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.000 local terms energy: -170.785996 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.520 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -582.002734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.002734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200435 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.042 local terms energy: -157.715951 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -49.042 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: 443 Temperature: 1.050000 Total energy: -576.232933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361770 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.001 local terms energy: -166.164876 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -581.455652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889077 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.000 local terms energy: -164.081270 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -568.494253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892557 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.044 local terms energy: -148.542641 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -562.163186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.163186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726982 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.673 local terms energy: -154.036955 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -48.324 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -546.405092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.405092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545338 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.273 local terms energy: -157.819361 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.507 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -549.434252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.434252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.033662 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.014 local terms energy: -142.170278 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -498.490792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.490792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.526807 (E_RNA) where: Base-Base interactions energy: -359.757 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.319 local terms energy: -139.450746 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -602.253536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.253536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584520 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -169.846 Base-Backbone interact. energy: 0.705 local terms energy: -172.314154 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -595.325143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.325143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.609864 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.197 local terms energy: -169.924728 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -588.394579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.440718 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.002 local terms energy: -156.923328 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -585.062530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.062530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489275 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.001 local terms energy: -156.593321 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -580.505909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728074 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.001 local terms energy: -162.251113 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -566.510245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.510245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737235 (E_RNA) where: Base-Base interactions energy: -407.989 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.055 local terms energy: -158.692969 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -46.978 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: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -546.944707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.944707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.519961 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.008 local terms energy: -146.236206 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -543.309209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.309209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670304 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.026 local terms energy: -142.330060 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -552.903960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.903960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.191048 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.006 local terms energy: -149.753378 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -487.308547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.308547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.159139 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -132.370 Base-Backbone interact. energy: 0.279 local terms energy: -126.060280 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -597.916546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144972 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.020 local terms energy: -168.746165 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -51.096 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: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -595.244187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.244187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465007 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.001 local terms energy: -150.442749 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -598.528188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749047 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.000 local terms energy: -174.046015 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -583.430724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378876 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.001 local terms energy: -157.783764 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -575.337573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687735 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.001 local terms energy: -149.083968 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -574.923676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.923676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143489 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.006 local terms energy: -156.674365 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -561.449963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.449963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.817548 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.000 local terms energy: -144.356460 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -548.247213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.247213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.484269 (E_RNA) where: Base-Base interactions energy: -409.051 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.250 local terms energy: -139.183025 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -50.202 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -535.563993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.115800 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.005 local terms energy: -134.677353 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -470.033210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.033210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.177815 (E_RNA) where: Base-Base interactions energy: -355.677 where: short stacking energy: -133.016 Base-Backbone interact. energy: 0.467 local terms energy: -115.968114 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 1.145 (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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -598.863316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.863316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004579 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.157 local terms energy: -156.024449 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.695 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: 446 Temperature: 0.950000 Total energy: -596.535328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.535328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798756 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.005 local terms energy: -163.525828 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -590.419784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919771 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.000 local terms energy: -162.710015 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -578.330152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396970 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.005 local terms energy: -157.634099 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -588.731283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.731283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198475 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.010 local terms energy: -159.369099 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.102 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -560.708355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.708355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.351032 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.003 local terms energy: -146.998160 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -558.978317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.598898 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.007 local terms energy: -151.460743 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -551.566891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.566891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943541 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.016 local terms energy: -138.043829 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -542.344070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.344070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.560702 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.003 local terms energy: -135.289477 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -464.055784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.055784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.483945 (E_RNA) where: Base-Base interactions energy: -336.958 where: short stacking energy: -128.558 Base-Backbone interact. energy: 0.465 local terms energy: -132.991653 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -606.529608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.529608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785002 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.002 local terms energy: -167.673957 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -594.078409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.078409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478014 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.003 local terms energy: -166.215270 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -49.642 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -585.835626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094293 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -159.591087 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -581.193082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.294021 (E_RNA) where: Base-Base interactions energy: -420.294 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.001 local terms energy: -160.999100 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -583.324599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.324599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396739 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -158.055863 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -562.977117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.977117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081273 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.005 local terms energy: -151.538432 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -555.378340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.378340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605208 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.156 local terms energy: -151.073924 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -539.290578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.290578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640866 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -144.825 Base-Backbone interact. energy: -0.001 local terms energy: -143.107073 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -42.599 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -538.911728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541123 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.002 local terms energy: -148.409185 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -464.943207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.943207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.311779 (E_RNA) where: Base-Base interactions energy: -360.449 where: short stacking energy: -137.722 Base-Backbone interact. energy: 1.476 local terms energy: -112.854028 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -598.600322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.838871 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.640016 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.680 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: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -590.901889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.901889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320903 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.002 local terms energy: -163.039721 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -50.219 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: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -579.093188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185401 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.003 local terms energy: -157.421451 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -48.224 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: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -588.835228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885113 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.006 local terms energy: -152.902476 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.708 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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -581.012146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.012146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.280446 (E_RNA) where: Base-Base interactions energy: -426.393 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.005 local terms energy: -154.882689 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.441 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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -564.463630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764837 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.044 local terms energy: -139.356726 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -49.468 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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -549.773351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.773351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237010 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.006 local terms energy: -150.302531 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -564.136015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900661 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -158.219 Base-Backbone interact. energy: 2.732 local terms energy: -152.118056 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -550.591450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.591450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356818 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.057 local terms energy: -154.767259 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -469.472746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.472746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.098019 (E_RNA) where: Base-Base interactions energy: -339.052 where: short stacking energy: -119.566 Base-Backbone interact. energy: 0.746 local terms energy: -132.791421 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -34.784 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: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -604.703099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.703099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202492 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.009 local terms energy: -171.531524 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -599.337139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678263 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.000 local terms energy: -165.862485 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -584.538714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647976 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.011 local terms energy: -156.098828 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.494 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: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -577.568408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888306 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.001 local terms energy: -164.735618 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.694 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: 449 Temperature: 1.100000 Total energy: -575.910365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.568373 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.001 local terms energy: -158.820264 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -567.661568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.859974 (E_RNA) where: Base-Base interactions energy: -417.787 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.001 local terms energy: -150.072121 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -558.522562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647314 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.239 local terms energy: -141.585492 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -545.642028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.642028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.218457 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.006 local terms energy: -142.907330 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -556.288256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695899 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.004 local terms energy: -145.714728 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -47.221 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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -469.125293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.125293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.738515 (E_RNA) where: Base-Base interactions energy: -341.616 where: short stacking energy: -136.529 Base-Backbone interact. energy: 1.653 local terms energy: -133.775785 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.610091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.610091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783871 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.003 local terms energy: -169.950043 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -51.973 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: 450 Temperature: 0.950000 Total energy: -601.403477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718551 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.001 local terms energy: -173.996861 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -589.520986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043235 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.001 local terms energy: -169.933230 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -580.456520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663417 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.291 local terms energy: -155.167680 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -576.192257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649295 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.483373 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -560.893694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755581 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.028 local terms energy: -148.861168 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -553.386373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.204943 (E_RNA) where: Base-Base interactions energy: -401.660 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.001 local terms energy: -153.543957 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -543.377727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.377727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.373770 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.061 local terms energy: -140.334032 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -471.465382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.465382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.322088 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -121.422 Base-Backbone interact. energy: -0.223 local terms energy: -112.908480 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -545.305807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.604613 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.008 local terms energy: -141.074403 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -610.850552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243940 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.001 local terms energy: -172.775983 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -52.734 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -594.563135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.563135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.622844 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.001 local terms energy: -162.468777 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -591.894036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.145374 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.005 local terms energy: -161.970933 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -52.525 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -588.374264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527734 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.160 local terms energy: -155.521467 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -577.662675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936605 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.011 local terms energy: -154.955572 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -50.881 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: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -568.368220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.368220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.471312 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.007 local terms energy: -153.581119 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.030 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: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -548.700184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.700184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834876 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.061 local terms energy: -134.283990 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.870 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: 451 Temperature: 1.250000 Total energy: -555.153157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.153157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.233025 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.005 local terms energy: -152.409379 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -476.877696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.877696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.834643 (E_RNA) where: Base-Base interactions energy: -361.352 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.789 local terms energy: -121.693791 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -542.251460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.251460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.838012 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.001 local terms energy: -130.524073 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -604.827272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.115086 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.123 local terms energy: -167.048910 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -594.218764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407174 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.004 local terms energy: -166.810015 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -589.921579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424591 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.167 local terms energy: -164.850571 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -577.038390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132774 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.002 local terms energy: -157.907719 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -567.256964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.256964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935320 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.001 local terms energy: -154.644576 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.893 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: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -576.905811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.905811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089354 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.043 local terms energy: -161.104970 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.889 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: 452 Temperature: 1.200000 Total energy: -566.522830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.522830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.182830 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.001 local terms energy: -151.989460 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -551.769885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.005133 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.004 local terms energy: -134.919381 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -48.125 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -554.050438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.384420 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.005 local terms energy: -142.465530 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.575 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: 452 Temperature: 1.350000 Total energy: -452.367784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.314907 (E_RNA) where: Base-Base interactions energy: -338.868 where: short stacking energy: -120.458 Base-Backbone interact. energy: -0.916 local terms energy: -119.531314 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -616.300913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.300913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.463110 (E_RNA) where: Base-Base interactions energy: -444.409 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.000 local terms energy: -172.053707 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -598.962292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.962292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161714 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.174 local terms energy: -166.556530 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -583.979001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990759 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.156 local terms energy: -154.391637 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -576.825222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256400 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.002 local terms energy: -151.797932 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.628 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -573.867037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.867037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.923737 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.008 local terms energy: -151.036489 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -572.574508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.574508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672755 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.124 local terms energy: -143.522035 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.488 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -567.117952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540670 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.063 local terms energy: -152.486280 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.527 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: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -547.606131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.606131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361535 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.282 local terms energy: -147.687618 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.411 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: 453 Temperature: 1.300000 Total energy: -542.690402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.173675 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.001 local terms energy: -135.305299 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -444.807392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.807392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.745960 (E_RNA) where: Base-Base interactions energy: -324.973 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.475 local terms energy: -121.297299 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -607.120921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.120921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186553 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.003 local terms energy: -168.304322 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.536 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -597.179128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617589 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.042 local terms energy: -163.647324 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -581.412067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779572 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.004 local terms energy: -157.220826 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -576.202952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347782 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.001 local terms energy: -155.551667 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -567.027852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871750 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.042 local terms energy: -157.386036 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -570.218163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479606 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.001 local terms energy: -149.282689 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -51.247 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -553.308722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.754124 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.002 local terms energy: -150.011068 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -556.578439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.578439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003134 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.011 local terms energy: -163.735762 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.885 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: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -480.275906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.275906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.974520 (E_RNA) where: Base-Base interactions energy: -356.887 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.175 local terms energy: -123.913338 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -35.292 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: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -543.485994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708201 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.002 local terms energy: -130.762562 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -46.751 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: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -604.032595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.156883 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.014 local terms energy: -159.925815 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -600.975216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273960 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.004 local terms energy: -168.587692 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -582.268319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.418216 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.006 local terms energy: -154.382071 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -574.495665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.495665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.700801 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.001 local terms energy: -145.857316 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -568.176826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781229 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -149.948827 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.246 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -564.070033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421637 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.010 local terms energy: -156.563432 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -566.564738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.564738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193698 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.003 local terms energy: -145.638988 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.760 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -559.152393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.337763 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.001 local terms energy: -153.847422 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -482.959545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.959545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.480430 (E_RNA) where: Base-Base interactions energy: -355.240 where: short stacking energy: -126.075 Base-Backbone interact. energy: 1.114 local terms energy: -132.354310 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -533.172337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.172337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.635807 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.280 local terms energy: -141.432615 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -603.146187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345157 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.000 local terms energy: -171.762743 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -599.140025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.140025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361674 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.002 local terms energy: -167.384231 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -582.957603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.957603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327260 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.005 local terms energy: -154.133779 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -47.894 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -565.835701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.299273 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.001 local terms energy: -144.644512 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -574.640724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.640724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151523 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.280 local terms energy: -155.387871 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.139 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -574.929503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179025 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.002 local terms energy: -157.374181 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.340 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -571.804867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.804867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862229 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.001 local terms energy: -160.742542 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -551.372359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.541738 (E_RNA) where: Base-Base interactions energy: -404.183 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.001 local terms energy: -147.358431 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -46.825 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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -551.523772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642670 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.001 local terms energy: -142.608513 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.744 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: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -465.950707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.950707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.401857 (E_RNA) where: Base-Base interactions energy: -347.594 where: short stacking energy: -132.844 Base-Backbone interact. energy: -1.045 local terms energy: -118.763416 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 1.451 (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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -599.108195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377055 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.004 local terms energy: -162.883557 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -48.448 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: 457 Temperature: 0.950000 Total energy: -591.459337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.722310 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.001 local terms energy: -153.734411 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -590.238535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.614499 (E_RNA) where: Base-Base interactions energy: -429.256 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.008 local terms energy: -161.350286 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -578.082066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.082066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.319666 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -153.747668 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.590 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -572.170415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.295733 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.041 local terms energy: -150.460341 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -570.299121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.751074 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.021 local terms energy: -150.216872 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.011 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -569.810635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.071818 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.002 local terms energy: -154.626961 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -48.991 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: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -560.067456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732411 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.249 local terms energy: -146.724203 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -550.974924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.974924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687667 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.123 local terms energy: -143.620379 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -468.751043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.751043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.150502 (E_RNA) where: Base-Base interactions energy: -340.849 where: short stacking energy: -130.307 Base-Backbone interact. energy: -1.001 local terms energy: -130.299982 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 3.399 (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: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -599.708734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941033 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.002 local terms energy: -163.176284 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.556 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -592.880796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.051513 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.002 local terms energy: -157.788500 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.892 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: 458 Temperature: 1.000000 Total energy: -580.287014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790779 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.002 local terms energy: -161.251567 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -569.585458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644688 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.001 local terms energy: -158.995590 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -45.088 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -577.222250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337275 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.321 local terms energy: -162.736082 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -564.727466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.727466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827460 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.001 local terms energy: -145.125772 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -564.384761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803199 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.001 local terms energy: -152.615385 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.387 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: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -550.037279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560176 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.001 local terms energy: -152.022566 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -548.596979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.596979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.115811 (E_RNA) where: Base-Base interactions energy: -405.842 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.004 local terms energy: -143.269957 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -471.028743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.028743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.258178 (E_RNA) where: Base-Base interactions energy: -352.757 where: short stacking energy: -130.406 Base-Backbone interact. energy: 1.425 local terms energy: -122.926464 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 3.229 (S_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: 459 Temperature: 0.900000 Total energy: -607.188341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.188341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.399431 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.001 local terms energy: -169.664779 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -598.899297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.033352 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.124 local terms energy: -164.177307 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -589.478217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764606 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.001 local terms energy: -157.219437 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.945 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.862589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969583 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -153.787414 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.660 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -567.534711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.534711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714264 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.122 local terms energy: -160.587983 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -557.933574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.351784 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.241 local terms energy: -148.018619 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -47.797 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -550.652565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.652565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.860808 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.006 local terms energy: -147.544758 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -47.136 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: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -559.816804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.268644 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.002 local terms energy: -145.714626 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -536.589558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.589558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535267 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.069 local terms energy: -135.407310 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -477.356373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.356373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.583949 (E_RNA) where: Base-Base interactions energy: -370.376 where: short stacking energy: -131.930 Base-Backbone interact. energy: -0.669 local terms energy: -108.538906 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -596.089240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353069 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.041 local terms energy: -161.082739 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -597.895639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075262 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.001 local terms energy: -166.049152 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -587.867093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.914545 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.002 local terms energy: -147.843415 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -583.365119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.491932 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.001 local terms energy: -155.345833 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.511 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -580.283922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.283922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340207 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.002 local terms energy: -153.021322 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -564.393383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.604835 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.001 local terms energy: -136.848051 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.970 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -537.384048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.384048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923096 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.016 local terms energy: -147.369127 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -45.253 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: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -550.898156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304461 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.004 local terms energy: -144.870418 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -535.958623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.191090 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.002 local terms energy: -149.449557 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -479.548537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.548537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.321669 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -133.158 Base-Backbone interact. energy: -1.160 local terms energy: -105.980704 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -601.207725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429676 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.001 local terms energy: -163.117642 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -586.082890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.082890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516212 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.002 local terms energy: -148.367078 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -587.852246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.852246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.151022 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.002 local terms energy: -162.635092 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -580.410316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652167 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -162.511 Base-Backbone interact. energy: 0.556 local terms energy: -159.814483 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.428 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -569.721153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030535 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -160.670 Base-Backbone interact. energy: 1.245 local terms energy: -153.874278 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -556.747000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.747000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220693 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.157 local terms energy: -144.778439 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -49.783 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: 461 Temperature: 1.200000 Total energy: -561.201680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536793 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.001 local terms energy: -154.691040 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -537.607464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.607464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.922540 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -148.735 Base-Backbone interact. energy: -0.001 local terms energy: -136.272084 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -47.554 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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -547.294491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489319 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.004 local terms energy: -141.359160 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -465.983588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.983588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.769037 (E_RNA) where: Base-Base interactions energy: -342.268 where: short stacking energy: -124.549 Base-Backbone interact. energy: 0.870 local terms energy: -128.370995 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -596.652596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.652596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018044 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.042 local terms energy: -165.619620 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -593.646088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.646088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.761069 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.014 local terms energy: -159.507253 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.771 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -583.585187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.585187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.588332 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.003 local terms energy: -155.893831 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -577.670723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.670723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982247 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.157 local terms energy: -157.499956 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.823 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: 462 Temperature: 1.100000 Total energy: -575.105721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534464 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.002 local terms energy: -154.635956 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.614 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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -562.185004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661018 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.003 local terms energy: -150.528440 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -562.036596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.036596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206739 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.018 local terms energy: -136.037167 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -554.496885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.496885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297393 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.020 local terms energy: -160.643698 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -532.699459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.699459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.310154 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.038 local terms energy: -136.256249 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -47.118 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: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -472.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.197178 (E_RNA) where: Base-Base interactions energy: -357.973 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.133 local terms energy: -117.091641 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -602.913167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.913167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318776 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.001 local terms energy: -164.703758 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -594.872272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989940 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.002 local terms energy: -150.923447 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -594.002000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143704 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.001 local terms energy: -154.805561 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -585.343490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601675 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.001 local terms energy: -156.982490 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -50.364 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -576.758693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.758693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018254 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.001 local terms energy: -154.280887 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -564.863062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978076 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.017 local terms energy: -147.644757 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -560.846602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.846602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309581 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.008 local terms energy: -142.929420 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -551.473576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.473576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.261568 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.001 local terms energy: -143.568942 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -544.030639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391138 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.004 local terms energy: -135.738648 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -441.211521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.211521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.560359 (E_RNA) where: Base-Base interactions energy: -328.358 where: short stacking energy: -122.680 Base-Backbone interact. energy: 1.492 local terms energy: -118.694148 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 4.349 (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: 464 Temperature: 0.900000 Total energy: -601.574853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912495 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.001 local terms energy: -171.325716 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -594.526971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.821097 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.085 local terms energy: -163.993834 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -596.186285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.186285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338156 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.001 local terms energy: -162.016843 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -52.154 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: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -576.448990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778627 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.002 local terms energy: -156.814252 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.882684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.238369 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.000 local terms energy: -161.963268 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.086 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: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -579.992989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.992989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179257 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.604 local terms energy: -156.024054 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -561.435779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.435779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113093 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.001 local terms energy: -149.923495 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -558.465987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.465987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768961 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.003 local terms energy: -137.103988 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -550.418543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.418543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905004 (E_RNA) where: Base-Base interactions energy: -405.500 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.052 local terms energy: -146.882320 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -478.279612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.279612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670689 (E_RNA) where: Base-Base interactions energy: -350.119 where: short stacking energy: -126.299 Base-Backbone interact. energy: 4.679 local terms energy: -137.230712 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -599.604776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.688735 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.001 local terms energy: -170.880305 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -595.071869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209166 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.000 local terms energy: -164.547438 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -575.740235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003006 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.001 local terms energy: -159.297412 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -592.918939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032105 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.001 local terms energy: -158.150177 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -563.314348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.343039 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.219 local terms energy: -154.902622 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -565.078228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354483 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.001 local terms energy: -145.481719 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -569.105496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.419751 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.001 local terms energy: -157.143913 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.042 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -541.059307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.059307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.353323 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.001 local terms energy: -146.948697 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -547.569509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.569509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.880772 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.008 local terms energy: -150.599639 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -481.571644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.571644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.253691 (E_RNA) where: Base-Base interactions energy: -363.502 where: short stacking energy: -134.517 Base-Backbone interact. energy: -1.024 local terms energy: -117.728133 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -604.036765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134150 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.001 local terms energy: -161.462439 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -591.832302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164261 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.007 local terms energy: -164.472025 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -48.693 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -592.874916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.627035 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.041 local terms energy: -162.640354 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -581.971033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.971033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132284 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.359539 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -24.416 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: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -566.398252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.398252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.825502 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.413 local terms energy: -144.435784 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -564.822616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.222792 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.002 local terms energy: -150.631753 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -572.480781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005685 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.042 local terms energy: -151.796862 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -51.730 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -541.849882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309696 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.002 local terms energy: -139.298079 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -493.965474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.965474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.695231 (E_RNA) where: Base-Base interactions energy: -369.649 where: short stacking energy: -140.371 Base-Backbone interact. energy: -1.017 local terms energy: -124.029565 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -34.287 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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -534.463653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.463653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.709185 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.004 local terms energy: -139.578406 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -49.338 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -598.964687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.076928 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.157 local terms energy: -162.234440 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -598.912500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986488 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.000 local terms energy: -170.106546 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -52.148 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.993832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.298277 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.000 local terms energy: -165.185938 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.055 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -584.713578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987193 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.001 local terms energy: -157.518288 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -562.416289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.416289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.057448 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.067 local terms energy: -154.167887 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -578.353373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.353373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595912 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.002 local terms energy: -148.862120 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -558.896233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207918 (E_RNA) where: Base-Base interactions energy: -405.201 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.001 local terms energy: -154.005009 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.549 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -550.459277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808786 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.588 local terms energy: -141.151563 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -46.608 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -481.310759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.310759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.518362 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -136.774 Base-Backbone interact. energy: 1.263 local terms energy: -128.307411 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -548.522585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.522585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075632 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.003 local terms energy: -144.479408 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.838 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -601.149375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.149375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216510 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.122 local terms energy: -167.205122 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -582.213889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549797 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.581 local terms energy: -160.192812 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.582 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: 468 Temperature: 1.000000 Total energy: -590.076408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.076408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526125 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.448 local terms energy: -162.578805 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.138 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -589.202270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410266 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.001 local terms energy: -161.846148 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.954 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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -580.171705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470339 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.001 local terms energy: -157.927032 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -569.596453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.596453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.891795 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.016 local terms energy: -142.645599 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -562.279561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.279561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.367806 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.007 local terms energy: -148.832329 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.612 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: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -540.389131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.389131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.244441 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.004 local terms energy: -139.155249 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -549.085302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.085302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609029 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.618 local terms energy: -151.564714 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -496.384825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.384825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.473622 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -126.014 Base-Backbone interact. energy: -1.025 local terms energy: -141.570789 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -618.438947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.438947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.759530 (E_RNA) where: Base-Base interactions energy: -446.045 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.001 local terms energy: -172.713713 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -597.968737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.968737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086788 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -161.918 Base-Backbone interact. energy: 3.116 local terms energy: -169.655078 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.251 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -592.144928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.144928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341728 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.289 local terms energy: -158.898686 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -576.587866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722432 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -147.389123 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.954 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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -575.880025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.880025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.143468 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -162.564 Base-Backbone interact. energy: 0.832 local terms energy: -155.198014 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -49.915 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: 469 Temperature: 1.150000 Total energy: -570.327468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609737 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.000 local terms energy: -151.555355 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.755 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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -551.482385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.802347 (E_RNA) where: Base-Base interactions energy: -403.480 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.001 local terms energy: -148.550430 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -543.164726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.164726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.475152 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.358 local terms energy: -135.731578 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -45.802 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -535.590772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.590772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.857253 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.052 local terms energy: -139.156657 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -474.915579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.915579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.650847 (E_RNA) where: Base-Base interactions energy: -359.185 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.486 local terms energy: -115.979643 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -36.914 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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -601.718411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774958 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.003 local terms energy: -160.973269 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -607.502389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.502389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.506303 (E_RNA) where: Base-Base interactions energy: -435.374 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.006 local terms energy: -172.125965 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -50.083 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -589.918522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.918522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388191 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.042 local terms energy: -158.502045 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -576.506277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.506277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.591254 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.002 local terms energy: -146.397501 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -573.208448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496996 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.002 local terms energy: -152.588918 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -565.107149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.107149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298627 (E_RNA) where: Base-Base interactions energy: -424.624 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.021 local terms energy: -140.653474 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -560.483435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.483435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.803049 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.014 local terms energy: -139.091913 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.150 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: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -556.593000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.593000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819810 (E_RNA) where: Base-Base interactions energy: -411.681 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.000 local terms energy: -145.138866 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -534.278573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.278573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.644729 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -151.539 Base-Backbone interact. energy: 2.046 local terms energy: -144.783588 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -482.391997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.391997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.612707 (E_RNA) where: Base-Base interactions energy: -351.699 where: short stacking energy: -127.407 Base-Backbone interact. energy: 0.374 local terms energy: -136.286964 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 5.221 (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: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -598.727828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157661 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.043 local terms energy: -161.622929 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -602.150314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.150314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249437 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.000 local terms energy: -164.385001 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.903 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -594.531768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.531768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701708 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.001 local terms energy: -157.888216 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.403 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -583.191000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.191000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727309 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.156 local terms energy: -158.352051 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -47.581 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: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -577.290434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.290434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.823082 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.169 local terms energy: -156.634874 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -567.454262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831102 (E_RNA) where: Base-Base interactions energy: -418.461 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.150 local terms energy: -149.219130 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.084 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: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -554.392995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.392995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.087895 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.001 local terms energy: -147.541238 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.174 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -561.588174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921814 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.015 local terms energy: -152.243830 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -551.670624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.670624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022850 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.100 local terms energy: -151.514218 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -467.005986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.005986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220876 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -126.328 Base-Backbone interact. energy: 1.860 local terms energy: -118.702944 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -601.011390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.011390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228855 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.001 local terms energy: -162.727445 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -590.657476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.024596 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.006 local terms energy: -155.395545 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -592.969563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236801 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.001 local terms energy: -159.502755 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -580.668160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142529 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.000 local terms energy: -155.466964 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.239 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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -572.343501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769788 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.129 local terms energy: -157.382457 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -48.914 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -564.499434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795276 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.002 local terms energy: -146.131487 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.483 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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -561.050317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.050317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690510 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.001 local terms energy: -138.018825 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -538.858141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.858141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584281 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.003 local terms energy: -142.645821 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -50.325 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -552.632687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054256 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.001 local terms energy: -147.414557 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -469.036113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.036113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.000399 (E_RNA) where: Base-Base interactions energy: -351.751 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.638 local terms energy: -120.610869 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -600.453518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.618741 (E_RNA) where: Base-Base interactions energy: -440.737 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.001 local terms energy: -159.880724 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -592.999143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.999143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316131 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.001 local terms energy: -162.219124 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -52.646 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -581.297454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473076 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.001 local terms energy: -160.264198 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -576.383936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494013 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.001 local terms energy: -150.918156 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -576.888802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013264 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.003 local terms energy: -149.799855 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -568.487367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.453581 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.007 local terms energy: -155.097486 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -557.953705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.953705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354089 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.001 local terms energy: -147.667932 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -549.266089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.266089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570384 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.012 local terms energy: -139.979137 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -535.011352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.011352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354034 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.001 local terms energy: -134.186857 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -45.541 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: 473 Temperature: 1.350000 Total energy: -472.607116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.607116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.468802 (E_RNA) where: Base-Base interactions energy: -344.409 where: short stacking energy: -127.300 Base-Backbone interact. energy: -0.810 local terms energy: -130.194609 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -598.669903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.669903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.824426 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.001 local terms energy: -164.337940 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -48.090 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -598.797500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337465 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.001 local terms energy: -166.894821 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -590.636345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.636345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171315 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.000 local terms energy: -160.689379 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -52.590 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: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -570.758361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.886304 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.002 local terms energy: -140.830150 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -47.725 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -574.942984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.942984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398629 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.002 local terms energy: -159.129507 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -51.472 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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -566.480873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.480873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700509 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.004 local terms energy: -149.178823 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -576.233966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427375 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.043 local terms energy: -151.459503 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.486 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -555.502079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717636 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.001 local terms energy: -146.275698 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -49.654 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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -522.504202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.504202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.824137 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.003 local terms energy: -121.490294 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -460.098667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.098667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.415881 (E_RNA) where: Base-Base interactions energy: -347.940 where: short stacking energy: -123.492 Base-Backbone interact. energy: 2.950 local terms energy: -121.358121 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.932 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -598.918361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.918361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102862 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.001 local terms energy: -159.305222 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.140 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -600.925872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.925872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.157883 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.025 local terms energy: -169.260119 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -50.776 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: 475 Temperature: 1.000000 Total energy: -586.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428014 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.000 local terms energy: -165.449121 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -50.573 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -570.342747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.709303 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.002 local terms energy: -138.063773 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -576.389339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.389339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.805025 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.075 local terms energy: -154.193945 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -565.344458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588539 (E_RNA) where: Base-Base interactions energy: -418.327 where: short stacking energy: -160.695 Base-Backbone interact. energy: 0.631 local terms energy: -147.891910 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -552.384333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.839051 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.082 local terms energy: -144.048886 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -541.663030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.663030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785319 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.001 local terms energy: -139.438521 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -538.698341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.698341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.077332 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.001 local terms energy: -141.124837 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -474.964374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.964374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.762278 (E_RNA) where: Base-Base interactions energy: -356.855 where: short stacking energy: -129.641 Base-Backbone interact. energy: 3.832 local terms energy: -130.354905 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -601.642852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753413 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.001 local terms energy: -163.289289 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -588.442104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.442104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605764 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.004 local terms energy: -159.369857 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -588.958638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.326288 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.001 local terms energy: -158.608147 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -598.513847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.513847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635136 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.004 local terms energy: -158.588413 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -578.667536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.843629 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.001 local terms energy: -160.107946 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -570.181489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.694213 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.001 local terms energy: -148.997397 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -546.878627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.878627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.420337 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.011 local terms energy: -137.522620 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -551.709579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286985 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.405 local terms energy: -143.133804 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -539.665796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.665796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.148125 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.122 local terms energy: -142.766321 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -483.576478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.576478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.322025 (E_RNA) where: Base-Base interactions energy: -370.158 where: short stacking energy: -133.439 Base-Backbone interact. energy: 4.710 local terms energy: -124.120761 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -608.897414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.897414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023319 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.002 local terms energy: -167.778867 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -51.683 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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -589.355355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430895 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.000 local terms energy: -159.278910 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -570.336377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733907 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.006 local terms energy: -154.192427 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -579.479999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670584 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.007 local terms energy: -154.373581 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -571.272308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.272308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670548 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.002 local terms energy: -142.930215 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -559.442919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.442919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.762868 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.064 local terms energy: -151.324870 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -552.325399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.823319 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.240 local terms energy: -143.005183 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -555.547655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719661 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.239 local terms energy: -144.198437 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -49.619 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: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -550.041685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282037 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.004 local terms energy: -149.635023 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -478.006706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.006706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.963112 (E_RNA) where: Base-Base interactions energy: -357.937 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.080 local terms energy: -124.454352 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) out arg RESULTS//1/H94-f2265112_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -598.206012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.206012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.474477 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -164.406458 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -608.359882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.359882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732919 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.000 local terms energy: -172.150812 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -590.463236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.463236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645619 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -164.801799 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -583.173942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784176 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.003 local terms energy: -158.029993 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.800 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -560.344542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.344542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401601 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.228 local terms energy: -148.615726 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -577.272743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.553848 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.001 local terms energy: -152.400989 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -561.563492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013049 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.013 local terms energy: -145.661160 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -541.864492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.864492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.160515 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.001 local terms energy: -137.004168 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -543.063124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.063124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.332672 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.416 local terms energy: -136.390295 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -48.379 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: 478 Temperature: 1.350000 Total energy: -467.911930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.911930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.183757 (E_RNA) where: Base-Base interactions energy: -351.401 where: short stacking energy: -130.305 Base-Backbone interact. energy: 1.688 local terms energy: -119.470746 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)