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/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-590de46b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -397.040247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.040247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.241434 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.524 local terms energy: -102.498272 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -355.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203322 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.298 local terms energy: -97.394999 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -406.618563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.618563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.896363 (E_RNA) where: Base-Base interactions energy: -291.983 where: short stacking energy: -108.233 Base-Backbone interact. energy: -1.981 local terms energy: -129.931784 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 17.278 (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: 5 Temperature: 1.000000 Total energy: -388.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035792 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.141876 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659623 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.508 local terms energy: -121.460705 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -390.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641159 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -107.511 Base-Backbone interact. energy: 0.470 local terms energy: -114.253621 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -404.086867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.086867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.864808 (E_RNA) where: Base-Base interactions energy: -308.060 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.320 local terms energy: -114.484571 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 18.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216977 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.166 local terms energy: -116.821817 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -412.047400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.657830 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.915 local terms energy: -119.545282 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018937 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.191 local terms energy: -120.923201 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 16.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -398.440780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.440780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.814009 (E_RNA) where: Base-Base interactions energy: -295.334 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.551 local terms energy: -116.929333 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 14.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -437.394442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.394442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.445514 (E_RNA) where: Base-Base interactions energy: -333.995 where: short stacking energy: -122.743 Base-Backbone interact. energy: 0.150 local terms energy: -111.517470 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.835743 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.722 local terms energy: -122.951374 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226487 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.201 local terms energy: -118.451982 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -475.809784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823221 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -133.568 Base-Backbone interact. energy: -1.285 local terms energy: -124.212196 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -406.370254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.370254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.454785 (E_RNA) where: Base-Base interactions energy: -300.142 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.711 local terms energy: -123.602405 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 18.085 (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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -386.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602543 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.885 local terms energy: -112.171601 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -391.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.793303 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.146 local terms energy: -96.684991 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -413.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.149710 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.386 local terms energy: -109.862991 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 23.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -374.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545637 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.051 Base-Backbone interact. energy: 6.348 local terms energy: -109.180122 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -492.353471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.353471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.028987 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.735 local terms energy: -141.325537 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588180 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.835 local terms energy: -136.711203 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -436.599186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.599186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.288393 (E_RNA) where: Base-Base interactions energy: -317.153 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.637 local terms energy: -125.498577 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085104 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -115.107 Base-Backbone interact. energy: -1.491 local terms energy: -116.636447 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -431.588336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.588336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568587 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.455 local terms energy: -130.131916 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 26.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -409.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.568332 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -124.118 Base-Backbone interact. energy: 3.753 local terms energy: -122.146368 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -512.284651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.059626 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.574 local terms energy: -138.406860 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -481.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778403 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -133.914 Base-Backbone interact. energy: -1.604 local terms energy: -136.477569 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -474.943593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.740465 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.861 local terms energy: -112.848321 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -446.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456834 (E_RNA) where: Base-Base interactions energy: -344.545 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.307 local terms energy: -121.604762 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 20.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -438.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618839 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.115 local terms energy: -127.856832 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -403.545932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.545932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.534753 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -105.126 Base-Backbone interact. energy: -0.090 local terms energy: -122.229644 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 16.989 (S_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: 10 Temperature: 1.350000 Total energy: -423.009404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.009404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.409897 (E_RNA) where: Base-Base interactions energy: -307.347 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.080 local terms energy: -122.983317 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -516.854982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.854982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129292 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -142.276 Base-Backbone interact. energy: -1.029 local terms energy: -143.483726 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -480.781265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220522 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -135.207 Base-Backbone interact. energy: -1.041 local terms energy: -130.956795 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -533.278718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.278718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559028 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.048 local terms energy: -141.884314 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -467.524905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.524905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.718327 (E_RNA) where: Base-Base interactions energy: -354.259 where: short stacking energy: -134.079 Base-Backbone interact. energy: -2.297 local terms energy: -128.162332 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 17.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -484.282798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.282798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660824 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.026 local terms energy: -124.200620 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -403.207152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.207152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.908370 (E_RNA) where: Base-Base interactions energy: -291.065 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.146 local terms energy: -119.697033 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 7.701 (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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -436.350267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.350267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.410329 (E_RNA) where: Base-Base interactions energy: -328.588 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.049 local terms energy: -120.773040 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -528.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591946 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.229 local terms energy: -138.405857 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -510.029459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.029459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.135895 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -138.992 Base-Backbone interact. energy: -1.303 local terms energy: -134.911505 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -532.770925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.770925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.350000 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -152.299 Base-Backbone interact. energy: -1.249 local terms energy: -131.723458 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -467.063589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.063589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.049511 (E_RNA) where: Base-Base interactions energy: -335.801 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.027 local terms energy: -139.596572 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -481.001731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.936351 (E_RNA) where: Base-Base interactions energy: -356.665 where: short stacking energy: -134.555 Base-Backbone interact. energy: -1.285 local terms energy: -133.985982 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -464.236632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.236632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.607701 (E_RNA) where: Base-Base interactions energy: -350.023 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.139 local terms energy: -134.445722 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 20.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -437.779972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.779972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.256150 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.429 local terms energy: -121.551092 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 9.476 (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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -389.671430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.671430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.630858 (E_RNA) where: Base-Base interactions energy: -286.925 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.367 local terms energy: -114.031875 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 10.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -534.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955931 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.342 local terms energy: -141.187275 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -484.749279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.749279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.642497 (E_RNA) where: Base-Base interactions energy: -367.870 where: short stacking energy: -135.028 Base-Backbone interact. energy: 6.020 local terms energy: -127.792640 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -36.008 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -549.652250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.652250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471094 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.491 local terms energy: -154.026816 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.759662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.549300 (E_RNA) where: Base-Base interactions energy: -336.268 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.425 local terms energy: -138.829979 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 6.790 (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: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -470.832617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.832617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.516099 (E_RNA) where: Base-Base interactions energy: -344.464 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.395 local terms energy: -134.656744 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -481.138362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.138362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.441724 (E_RNA) where: Base-Base interactions energy: -355.887 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.066 local terms energy: -135.488048 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -459.664332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.447652 (E_RNA) where: Base-Base interactions energy: -345.439 where: short stacking energy: -136.314 Base-Backbone interact. energy: -0.523 local terms energy: -131.485521 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 17.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -445.709620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.709620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.363726 (E_RNA) where: Base-Base interactions energy: -328.433 where: short stacking energy: -118.127 Base-Backbone interact. energy: 0.589 local terms energy: -126.519172 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -33.548 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -400.226666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.455050 (E_RNA) where: Base-Base interactions energy: -298.007 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.172 local terms energy: -105.276472 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 3.228 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.541585 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -141.366 Base-Backbone interact. energy: 0.411 local terms energy: -149.913306 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -557.052295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872904 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.518 local terms energy: -142.239112 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -495.183919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.183919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.440096 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -128.523 Base-Backbone interact. energy: -1.187 local terms energy: -140.250530 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -494.799133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.799133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.978419 (E_RNA) where: Base-Base interactions energy: -372.296 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.179 local terms energy: -128.503316 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.584833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282854 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -133.602 Base-Backbone interact. energy: -1.046 local terms energy: -134.865944 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -455.999288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.999288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.122413 (E_RNA) where: Base-Base interactions energy: -340.256 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.327 local terms energy: -135.539680 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 20.123 (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: 14 Temperature: 1.250000 Total energy: -486.759902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.759902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.811078 (E_RNA) where: Base-Base interactions energy: -372.653 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.047 local terms energy: -124.111041 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 10.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -452.868082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.868082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.857891 (E_RNA) where: Base-Base interactions energy: -341.435 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.464 local terms energy: -115.307732 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -423.141492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.141492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.192728 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -118.573 Base-Backbone interact. energy: 0.101 local terms energy: -111.329547 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -563.767061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186112 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -152.703 Base-Backbone interact. energy: 0.140 local terms energy: -161.052284 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -528.383427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.383427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768216 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.348 local terms energy: -150.366476 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -502.526322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.526322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.183867 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.913 local terms energy: -141.869134 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -503.116145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.116145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.816877 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.166 local terms energy: -145.551502 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -482.785782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.785782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.153964 (E_RNA) where: Base-Base interactions energy: -360.916 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.294 local terms energy: -138.943864 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -441.008167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.008167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.970153 (E_RNA) where: Base-Base interactions energy: -326.699 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.972 local terms energy: -119.541629 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -498.604989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.604989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.805849 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -144.597 Base-Backbone interact. energy: 0.195 local terms energy: -120.760578 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -484.295545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.295545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.129946 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.146 local terms energy: -138.447730 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -445.664452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.664452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.956355 (E_RNA) where: Base-Base interactions energy: -329.635 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.198 local terms energy: -122.122549 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -572.688535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114740 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.482 local terms energy: -158.490002 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 3.426 (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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.084727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696637 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.052 local terms energy: -147.914957 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -519.388130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.388130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.765055 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -147.123 Base-Backbone interact. energy: 0.167 local terms energy: -138.444441 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 3.377 (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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -506.554354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.554354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566225 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -137.454 Base-Backbone interact. energy: -0.844 local terms energy: -143.702893 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 5.012 (S_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: -470.303175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.303175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.416377 (E_RNA) where: Base-Base interactions energy: -356.071 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.348 local terms energy: -132.998059 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 19.113 (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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -496.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.722083 (E_RNA) where: Base-Base interactions energy: -357.274 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.499 local terms energy: -141.949704 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -526.327650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.913400 (E_RNA) where: Base-Base interactions energy: -392.875 where: short stacking energy: -151.601 Base-Backbone interact. energy: -0.811 local terms energy: -135.112211 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -429.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.540610 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.376 local terms energy: -126.851643 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -469.069002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.069002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.716729 (E_RNA) where: Base-Base interactions energy: -343.902 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.098 local terms energy: -130.716873 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -456.661920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.661920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.996686 (E_RNA) where: Base-Base interactions energy: -351.461 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.418 local terms energy: -121.117650 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 16.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -574.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531683 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.425 local terms energy: -158.803164 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 4.012 (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: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587254 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.313 local terms energy: -139.694664 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -514.564509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.564509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.094123 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -139.325 Base-Backbone interact. energy: -1.046 local terms energy: -132.880587 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -507.352003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.352003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.054491 (E_RNA) where: Base-Base interactions energy: -376.710 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.836 local terms energy: -133.508063 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -473.514762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.567019 (E_RNA) where: Base-Base interactions energy: -351.354 where: short stacking energy: -131.723 Base-Backbone interact. energy: 0.297 local terms energy: -142.510301 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 20.052 (S_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: 17 Temperature: 1.150000 Total energy: -550.161820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427064 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.010 local terms energy: -141.289720 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -491.731587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.731587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991324 (E_RNA) where: Base-Base interactions energy: -354.036 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.695 local terms energy: -141.260063 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 4.260 (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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -474.716567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.716567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.977832 (E_RNA) where: Base-Base interactions energy: -341.862 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.373 local terms energy: -140.115517 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -424.500355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.500355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.370966 (E_RNA) where: Base-Base interactions energy: -321.985 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.169 local terms energy: -113.217445 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 10.871 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -460.231099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.231099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.034162 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.364 local terms energy: -124.825381 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 9.803 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -575.200256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.827635 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -156.757 Base-Backbone interact. energy: 0.328 local terms energy: -168.404421 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -540.707877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268707 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.080 local terms energy: -158.913485 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -528.095641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.095641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.533502 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -151.454 Base-Backbone interact. energy: 0.331 local terms energy: -139.217611 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -501.114828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.114828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.595802 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.846 local terms energy: -136.852405 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -560.966317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.966317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299588 (E_RNA) where: Base-Base interactions energy: -411.215 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.002 local terms energy: -150.082676 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -473.552934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.552934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.694525 (E_RNA) where: Base-Base interactions energy: -355.924 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.386 local terms energy: -135.384904 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 18.142 (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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -477.138229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.138229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.666619 (E_RNA) where: Base-Base interactions energy: -352.435 where: short stacking energy: -130.223 Base-Backbone interact. energy: -0.599 local terms energy: -131.632192 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -461.797808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.797808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460261 (E_RNA) where: Base-Base interactions energy: -343.420 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.321 local terms energy: -125.718791 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -471.432968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.432968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.143287 (E_RNA) where: Base-Base interactions energy: -363.903 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.556 local terms energy: -119.684014 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 12.710 (S_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: 18 Temperature: 1.350000 Total energy: -392.334615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.334615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.547312 (E_RNA) where: Base-Base interactions energy: -284.873 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.252 local terms energy: -117.433718 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -578.206008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341100 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.412 local terms energy: -150.571769 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -527.276768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.276768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.486981 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.166 local terms energy: -153.209474 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -534.769501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.769501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293520 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.223 local terms energy: -143.329106 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -578.503016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.503016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.993826 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -161.876 Base-Backbone interact. energy: 0.678 local terms energy: -155.970030 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -489.679581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.679581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.511395 (E_RNA) where: Base-Base interactions energy: -361.847 where: short stacking energy: -138.849 Base-Backbone interact. energy: -0.858 local terms energy: -130.806133 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 3.832 (S_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: 19 Temperature: 1.150000 Total energy: -466.248908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.248908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.233629 (E_RNA) where: Base-Base interactions energy: -351.260 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.224 local terms energy: -136.749290 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 21.985 (S_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: 19 Temperature: 1.200000 Total energy: -475.331392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.331392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.009084 (E_RNA) where: Base-Base interactions energy: -358.507 where: short stacking energy: -137.384 Base-Backbone interact. energy: -0.583 local terms energy: -126.919018 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -473.420041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.420041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.353936 (E_RNA) where: Base-Base interactions energy: -373.043 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.269 local terms energy: -112.041474 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 11.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -443.690334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.684468 (E_RNA) where: Base-Base interactions energy: -342.180 where: short stacking energy: -123.071 Base-Backbone interact. energy: 0.144 local terms energy: -112.647720 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -405.982452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.982452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.891272 (E_RNA) where: Base-Base interactions energy: -307.308 where: short stacking energy: -114.234 Base-Backbone interact. energy: 3.211 local terms energy: -108.794136 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 6.909 (S_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: 20 Temperature: 0.900000 Total energy: -593.136609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495353 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.289 local terms energy: -157.264122 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -530.664122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.646498 (E_RNA) where: Base-Base interactions energy: -390.613 where: short stacking energy: -145.629 Base-Backbone interact. energy: -1.182 local terms energy: -142.851971 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -591.407820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.407820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483866 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -173.450 Base-Backbone interact. energy: 0.131 local terms energy: -151.476101 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -46.687 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: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -522.997773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.811319 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -141.268 Base-Backbone interact. energy: 1.208 local terms energy: -142.472306 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -500.985158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.985158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366321 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.771 local terms energy: -146.254886 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 9.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -465.320750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.320750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504329 (E_RNA) where: Base-Base interactions energy: -350.555 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.814 local terms energy: -134.135557 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 20.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -487.218338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.218338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569738 (E_RNA) where: Base-Base interactions energy: -358.440 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.195 local terms energy: -141.934465 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 13.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -462.872554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.872554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.404034 (E_RNA) where: Base-Base interactions energy: -359.007 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.302 local terms energy: -111.094706 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -418.960486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.960486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.279309 (E_RNA) where: Base-Base interactions energy: -314.932 where: short stacking energy: -120.982 Base-Backbone interact. energy: -0.480 local terms energy: -110.867227 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -4.976 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -433.924258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.924258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.750476 (E_RNA) where: Base-Base interactions energy: -330.614 where: short stacking energy: -122.894 Base-Backbone interact. energy: 0.561 local terms energy: -113.697245 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 9.826 (S_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: 21 Temperature: 0.900000 Total energy: -585.207935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.207935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476934 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.267 local terms energy: -155.806035 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.488 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: 21 Temperature: 0.950000 Total energy: -595.283213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.283213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.387276 (E_RNA) where: Base-Base interactions energy: -443.702 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.138 local terms energy: -151.547508 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -531.301539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.301539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.656112 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.570 local terms energy: -146.936302 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -510.258978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.258978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.410462 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -143.345 Base-Backbone interact. energy: -0.451 local terms energy: -140.430961 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -518.635702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.635702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.422567 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.048 local terms energy: -144.744144 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -37.171 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: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -491.975550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.975550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.951717 (E_RNA) where: Base-Base interactions energy: -376.515 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.017 local terms energy: -125.419187 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 9.976 (S_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: 21 Temperature: 1.200000 Total energy: -456.218284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.218284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.132419 (E_RNA) where: Base-Base interactions energy: -342.153 where: short stacking energy: -138.096 Base-Backbone interact. energy: 0.344 local terms energy: -129.323539 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 14.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -458.310121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.310121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.553100 (E_RNA) where: Base-Base interactions energy: -340.793 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.673 local terms energy: -127.087382 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -434.240046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.240046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.017259 (E_RNA) where: Base-Base interactions energy: -321.568 where: short stacking energy: -130.228 Base-Backbone interact. energy: -0.676 local terms energy: -122.773907 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 10.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -414.460772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.460772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.254400 (E_RNA) where: Base-Base interactions energy: -311.259 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.771 local terms energy: -117.224660 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 14.794 (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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -600.106808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278688 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.001 local terms energy: -168.629138 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -582.058360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.058360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370624 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.324 local terms energy: -158.163160 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -539.108157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.108157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448281 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.655 local terms energy: -152.222775 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 4.340 (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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -505.290527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.290527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.979126 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -136.705 Base-Backbone interact. energy: -0.736 local terms energy: -153.856955 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -525.900642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.900642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.113554 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -149.713 Base-Backbone interact. energy: 1.024 local terms energy: -139.575324 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -503.444645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.444645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.166037 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.188 local terms energy: -144.665079 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -478.016364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.016364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.410280 (E_RNA) where: Base-Base interactions energy: -347.053 where: short stacking energy: -128.630 Base-Backbone interact. energy: -0.642 local terms energy: -140.714998 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -459.106359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.106359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.913023 (E_RNA) where: Base-Base interactions energy: -346.665 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.669 local terms energy: -128.579553 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 16.807 (S_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: 22 Temperature: 1.300000 Total energy: -429.446867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.446867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.256109 (E_RNA) where: Base-Base interactions energy: -323.325 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.508 local terms energy: -116.423740 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -411.404430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.404430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.962133 (E_RNA) where: Base-Base interactions energy: -310.581 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.733 local terms energy: -110.648267 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 10.558 (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: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -605.292098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.292098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680150 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.003 local terms energy: -175.748112 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -589.159005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.159005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223113 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -161.021 Base-Backbone interact. energy: -1.262 local terms energy: -154.354880 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -43.887 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -539.814410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275525 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.778 local terms energy: -145.808612 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -38.869 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: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -512.707218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.707218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.357247 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.394 local terms energy: -128.922007 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 7.650 (S_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: 23 Temperature: 1.100000 Total energy: -519.363762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.363762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.808211 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -147.511 Base-Backbone interact. energy: 0.917 local terms energy: -130.808556 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -503.732332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.034756 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -142.796 Base-Backbone interact. energy: -1.515 local terms energy: -132.464018 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -481.280060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.280060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.376833 (E_RNA) where: Base-Base interactions energy: -350.153 where: short stacking energy: -133.817 Base-Backbone interact. energy: -1.289 local terms energy: -138.934514 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -439.232211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.232211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.653779 (E_RNA) where: Base-Base interactions energy: -330.775 where: short stacking energy: -122.039 Base-Backbone interact. energy: -1.020 local terms energy: -118.858955 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 11.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -439.521173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.567155 (E_RNA) where: Base-Base interactions energy: -342.009 where: short stacking energy: -127.908 Base-Backbone interact. energy: 0.374 local terms energy: -113.931946 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -419.567291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.567291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.265095 (E_RNA) where: Base-Base interactions energy: -320.554 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.833 local terms energy: -108.878561 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 10.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -601.972517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454509 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.241 local terms energy: -161.833435 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.063 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -589.798439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006805 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.198 local terms energy: -162.643396 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -543.184234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.357018 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.705 local terms energy: -144.258176 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -507.168463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.168463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.023111 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -145.174 Base-Backbone interact. energy: -1.470 local terms energy: -135.795595 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -524.377406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.377406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.212186 (E_RNA) where: Base-Base interactions energy: -394.965 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.690 local terms energy: -139.556434 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 10.835 (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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -522.825225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.825225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.187803 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -142.431 Base-Backbone interact. energy: 0.299 local terms energy: -145.102612 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -38.115 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -464.412173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.412173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.145745 (E_RNA) where: Base-Base interactions energy: -337.281 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.549 local terms energy: -136.315761 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -415.193909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.193909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.222645 (E_RNA) where: Base-Base interactions energy: -301.398 where: short stacking energy: -112.932 Base-Backbone interact. energy: 2.359 local terms energy: -123.183096 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -451.104385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.104385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.473090 (E_RNA) where: Base-Base interactions energy: -331.175 where: short stacking energy: -129.457 Base-Backbone interact. energy: 0.086 local terms energy: -139.384352 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 19.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -436.548907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.548907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.074031 (E_RNA) where: Base-Base interactions energy: -326.442 where: short stacking energy: -122.948 Base-Backbone interact. energy: -0.724 local terms energy: -115.908273 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -600.764663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.764663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966866 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.000 local terms energy: -161.129490 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -584.008924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.008924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337686 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.184 local terms energy: -162.746902 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -533.868770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.086932 (E_RNA) where: Base-Base interactions energy: -388.461 where: short stacking energy: -145.092 Base-Backbone interact. energy: 0.426 local terms energy: -149.052767 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 3.218 (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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -514.638632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.842690 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.035 local terms energy: -146.217229 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 11.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -513.918981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.696340 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -145.769 Base-Backbone interact. energy: -1.283 local terms energy: -133.459516 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 4.777 (S_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: 25 Temperature: 1.150000 Total energy: -518.669544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.506846 (E_RNA) where: Base-Base interactions energy: -384.161 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.526 local terms energy: -135.820221 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -468.208801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.208801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.683321 (E_RNA) where: Base-Base interactions energy: -354.740 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.951 local terms energy: -132.992267 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 20.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -468.850873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.455159 (E_RNA) where: Base-Base interactions energy: -359.894 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.009 local terms energy: -124.551698 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 15.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -422.657826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.657826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.412421 (E_RNA) where: Base-Base interactions energy: -306.167 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.288 local terms energy: -128.957445 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -435.036624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.036624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.606224 (E_RNA) where: Base-Base interactions energy: -321.727 where: short stacking energy: -126.932 Base-Backbone interact. energy: 0.596 local terms energy: -120.474783 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 6.570 (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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -592.115494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479400 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.261 local terms energy: -164.837017 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -598.586704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.656498 (E_RNA) where: Base-Base interactions energy: -441.203 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.006 local terms energy: -157.447656 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -520.787766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.315780 (E_RNA) where: Base-Base interactions energy: -383.090 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.684 local terms energy: -141.541782 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 4.528 (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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -505.167148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.167148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.533000 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -141.195 Base-Backbone interact. energy: -1.064 local terms energy: -140.858836 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -523.084192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.084192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764797 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -139.300 Base-Backbone interact. energy: 0.002 local terms energy: -139.858482 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -39.157 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: 26 Temperature: 1.150000 Total energy: -503.413358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.413358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685138 (E_RNA) where: Base-Base interactions energy: -367.654 where: short stacking energy: -144.757 Base-Backbone interact. energy: -1.104 local terms energy: -138.927060 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -462.555469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.555469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.932627 (E_RNA) where: Base-Base interactions energy: -341.597 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.626 local terms energy: -127.709745 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -451.404598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.404598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.618494 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -134.568 Base-Backbone interact. energy: 0.618 local terms energy: -113.257909 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 16.214 (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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -439.340436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.340436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.809150 (E_RNA) where: Base-Base interactions energy: -321.361 where: short stacking energy: -120.475 Base-Backbone interact. energy: 0.232 local terms energy: -131.679815 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 13.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -436.579703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.579703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.536225 (E_RNA) where: Base-Base interactions energy: -326.531 where: short stacking energy: -131.048 Base-Backbone interact. energy: -1.375 local terms energy: -118.630908 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 9.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -584.346766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.346766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.729498 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.281 local terms energy: -160.137619 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -600.765320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993259 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.001 local terms energy: -160.883353 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -527.452846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056739 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.672 local terms energy: -147.642569 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -513.556053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.556053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.754837 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.454 local terms energy: -142.411262 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 9.199 (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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -522.471028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.471028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.679419 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -134.249 Base-Backbone interact. energy: 0.013 local terms energy: -142.312815 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -39.466 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: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -498.726841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.726841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.135908 (E_RNA) where: Base-Base interactions energy: -378.359 where: short stacking energy: -141.280 Base-Backbone interact. energy: -0.522 local terms energy: -123.254653 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -472.985682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.985682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.262296 (E_RNA) where: Base-Base interactions energy: -345.173 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.416 local terms energy: -133.673219 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 6.277 (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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -439.950628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.950628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.469841 (E_RNA) where: Base-Base interactions energy: -323.411 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.249 local terms energy: -131.809422 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 15.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -469.366445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.366445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.538395 (E_RNA) where: Base-Base interactions energy: -347.566 where: short stacking energy: -130.553 Base-Backbone interact. energy: -0.113 local terms energy: -126.859432 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -450.466015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.466015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.077510 (E_RNA) where: Base-Base interactions energy: -337.109 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.437 local terms energy: -122.530793 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -599.126422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230744 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.002 local terms energy: -153.215075 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -581.553222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721850 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.656 local terms energy: -155.037895 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -528.515466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.515466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.562026 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -145.987 Base-Backbone interact. energy: 1.447 local terms energy: -148.737475 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -525.847006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.847006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.729807 (E_RNA) where: Base-Base interactions energy: -389.683 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.282 local terms energy: -144.765041 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -522.230279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.230279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.444858 (E_RNA) where: Base-Base interactions energy: -385.341 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.035 local terms energy: -138.069412 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -37.707 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -504.781033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.781033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.331306 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -139.715 Base-Backbone interact. energy: -1.601 local terms energy: -141.707274 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -477.466029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.466029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.717230 (E_RNA) where: Base-Base interactions energy: -351.251 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.519 local terms energy: -128.947521 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -433.823099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.823099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.733173 (E_RNA) where: Base-Base interactions energy: -315.917 where: short stacking energy: -116.155 Base-Backbone interact. energy: -0.155 local terms energy: -133.661420 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 15.910 (S_DIST_RNA) chem. 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: -456.852676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.852676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.239533 (E_RNA) where: Base-Base interactions energy: -325.357 where: short stacking energy: -119.628 Base-Backbone interact. energy: -0.278 local terms energy: -139.604132 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -532.918554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.918554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045884 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.516 local terms energy: -126.763267 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -605.729775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.729775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783750 (E_RNA) where: Base-Base interactions energy: -447.219 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.002 local terms energy: -158.563090 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -51.102 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -578.060345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.060345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.521948 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.846 local terms energy: -160.742748 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -533.253797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.253797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.753905 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.485 local terms energy: -141.695217 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 2.500 (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: 29 Temperature: 1.050000 Total energy: -535.028495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.028495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247635 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.977 local terms energy: -141.550293 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -508.267524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.267524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.089797 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.798 local terms energy: -149.560355 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -497.861608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.231802 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.748 local terms energy: -136.947575 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -465.658001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.658001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.817911 (E_RNA) where: Base-Base interactions energy: -348.741 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.762 local terms energy: -121.315306 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -482.285744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.285744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.989358 (E_RNA) where: Base-Base interactions energy: -353.564 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.262 local terms energy: -133.162525 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -439.642733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.642733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.922759 (E_RNA) where: Base-Base interactions energy: -339.383 where: short stacking energy: -131.923 Base-Backbone interact. energy: 0.120 local terms energy: -113.659798 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 13.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -533.076212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.076212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704632 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.328 local terms energy: -132.337740 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -43.926 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -589.638967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.786419 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.666 local terms energy: -157.947320 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -602.090695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.090695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212760 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.000 local terms energy: -166.145216 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.105 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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -539.177713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.826684 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -137.745 Base-Backbone interact. energy: 0.836 local terms energy: -151.953380 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -520.241548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.122129 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.949 local terms energy: -140.972876 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -516.925188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.925188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.390830 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.554 local terms energy: -146.677666 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -504.134349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.134349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.761666 (E_RNA) where: Base-Base interactions energy: -361.093 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.645 local terms energy: -146.023599 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -481.076218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.030683 (E_RNA) where: Base-Base interactions energy: -359.554 where: short stacking energy: -141.285 Base-Backbone interact. energy: 0.607 local terms energy: -133.083782 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 10.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -457.325111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.325111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.527925 (E_RNA) where: Base-Base interactions energy: -333.454 where: short stacking energy: -127.761 Base-Backbone interact. energy: 1.542 local terms energy: -131.615790 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -532.843346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.843346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218695 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.468 local terms energy: -132.400217 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -422.299557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.299557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.398711 (E_RNA) where: Base-Base interactions energy: -324.834 where: short stacking energy: -127.021 Base-Backbone interact. energy: -0.645 local terms energy: -113.920218 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 17.099 (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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -586.887575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940686 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.356 local terms energy: -161.229586 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -596.871188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122615 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.001 local terms energy: -159.053401 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -537.680143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063984 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -146.985 Base-Backbone interact. energy: 0.733 local terms energy: -154.087197 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -521.005169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.005169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.514617 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.419 local terms energy: -141.050740 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -521.441926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.157688 (E_RNA) where: Base-Base interactions energy: -372.446 where: short stacking energy: -136.577 Base-Backbone interact. energy: -0.602 local terms energy: -153.109399 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -515.375778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.375778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.659496 (E_RNA) where: Base-Base interactions energy: -382.076 where: short stacking energy: -142.346 Base-Backbone interact. energy: 1.637 local terms energy: -141.221074 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -498.612178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.612178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.933473 (E_RNA) where: Base-Base interactions energy: -369.425 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.489 local terms energy: -141.019145 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 12.321 (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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -555.900733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.900733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183068 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.201 local terms energy: -135.540114 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -472.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.110900 (E_RNA) where: Base-Base interactions energy: -350.468 where: short stacking energy: -124.821 Base-Backbone interact. energy: -1.138 local terms energy: -125.504522 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -425.603802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.603802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.932835 (E_RNA) where: Base-Base interactions energy: -316.237 where: short stacking energy: -128.355 Base-Backbone interact. energy: 0.263 local terms energy: -125.958172 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 16.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -604.950981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.950981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322476 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.280 local terms energy: -161.073412 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -587.937855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106057 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.262 local terms energy: -154.514600 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -534.691469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.691469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.233741 (E_RNA) where: Base-Base interactions energy: -401.422 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.724 local terms energy: -134.088301 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -521.639699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.639699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.556375 (E_RNA) where: Base-Base interactions energy: -393.085 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.709 local terms energy: -137.762536 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 9.917 (S_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: 32 Temperature: 1.100000 Total energy: -514.101611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324793 (E_RNA) where: Base-Base interactions energy: -381.103 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.818 local terms energy: -135.844291 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -506.633813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.633813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.893524 (E_RNA) where: Base-Base interactions energy: -376.732 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.406 local terms energy: -134.755526 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -556.398544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.398544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766890 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.162 local terms energy: -130.366879 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -47.342 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -463.744562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.744562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.781099 (E_RNA) where: Base-Base interactions energy: -359.036 where: short stacking energy: -136.883 Base-Backbone interact. energy: 0.849 local terms energy: -112.594721 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 7.037 (S_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: 32 Temperature: 1.300000 Total energy: -462.499322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.499322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.609716 (E_RNA) where: Base-Base interactions energy: -339.279 where: short stacking energy: -124.030 Base-Backbone interact. energy: 0.956 local terms energy: -132.286734 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -466.636245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.636245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871404 (E_RNA) where: Base-Base interactions energy: -350.844 where: short stacking energy: -125.784 Base-Backbone interact. energy: 1.036 local terms energy: -132.063347 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 15.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -611.279553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.279553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.345035 (E_RNA) where: Base-Base interactions energy: -456.082 where: short stacking energy: -177.358 Base-Backbone interact. energy: -0.001 local terms energy: -155.262289 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.218 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -576.852187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121335 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.274 local terms energy: -153.107489 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -537.102206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.102206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.191600 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -147.693 Base-Backbone interact. energy: 0.353 local terms energy: -142.752589 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -517.967146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.967146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.217050 (E_RNA) where: Base-Base interactions energy: -393.475 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.331 local terms energy: -130.235056 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -520.223209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.223209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.546109 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.059 local terms energy: -137.341480 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 11.323 (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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -562.750227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.750227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.029901 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.143 local terms energy: -140.822856 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -488.126745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.126745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.373890 (E_RNA) where: Base-Base interactions energy: -362.058 where: short stacking energy: -130.597 Base-Backbone interact. energy: -0.316 local terms energy: -127.000030 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 1.247 (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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -486.037190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.037190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.735710 (E_RNA) where: Base-Base interactions energy: -363.036 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.761 local terms energy: -128.120573 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -447.939871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.939871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.632056 (E_RNA) where: Base-Base interactions energy: -353.313 where: short stacking energy: -131.281 Base-Backbone interact. energy: -0.528 local terms energy: -99.790774 where: bonds (distance) C4'-P energy: -9.918 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -435.067999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.067999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.762092 (E_RNA) where: Base-Base interactions energy: -346.919 where: short stacking energy: -137.927 Base-Backbone interact. energy: 2.713 local terms energy: -112.556087 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 21.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -610.941450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.941450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.257831 (E_RNA) where: Base-Base interactions energy: -450.004 where: short stacking energy: -174.588 Base-Backbone interact. energy: 0.968 local terms energy: -162.221930 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -52.322 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -598.444258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525575 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.376 local terms energy: -159.870458 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -528.510045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.510045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.676735 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -150.690 Base-Backbone interact. energy: 1.255 local terms energy: -142.484850 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -541.508348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.508348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740986 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.707 local terms energy: -150.837132 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -576.169794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.169794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716759 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.038 local terms energy: -152.537718 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -511.924995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.924995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.397203 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.486 local terms energy: -149.599625 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 10.472 (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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -482.391297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.391297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.780656 (E_RNA) where: Base-Base interactions energy: -347.368 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.367 local terms energy: -138.045477 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -474.347912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.347912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.975435 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -130.134 Base-Backbone interact. energy: 0.200 local terms energy: -131.879184 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. 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: -437.571306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.571306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.662317 (E_RNA) where: Base-Base interactions energy: -343.209 where: short stacking energy: -129.557 Base-Backbone interact. energy: -0.265 local terms energy: -110.188277 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -0.468 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 16.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -436.385997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.385997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.748838 (E_RNA) where: Base-Base interactions energy: -334.830 where: short stacking energy: -125.931 Base-Backbone interact. energy: 0.784 local terms energy: -109.702504 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 7.363 (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: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -614.113633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.113633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.177835 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -172.046 Base-Backbone interact. energy: 0.684 local terms energy: -170.085515 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -586.524457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898472 (E_RNA) where: Base-Base interactions energy: -426.370 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.628 local terms energy: -159.901319 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -536.936921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.936921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.736393 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.536 local terms energy: -142.069015 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -41.691 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -582.447543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.447543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059674 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.253 local terms energy: -152.077647 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -48.247 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -528.979266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.979266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.707860 (E_RNA) where: Base-Base interactions energy: -383.200 where: short stacking energy: -148.100 Base-Backbone interact. energy: 0.211 local terms energy: -147.718615 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -514.984385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.984385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.707427 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.145 local terms energy: -137.541733 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 9.723 (S_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: 35 Temperature: 1.200000 Total energy: -453.826783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.826783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.121569 (E_RNA) where: Base-Base interactions energy: -327.618 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.436 local terms energy: -130.066984 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -462.655969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.509130 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -135.208 Base-Backbone interact. energy: -0.380 local terms energy: -115.053106 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -464.549434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.549434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.268305 (E_RNA) where: Base-Base interactions energy: -345.419 where: short stacking energy: -136.240 Base-Backbone interact. energy: -0.626 local terms energy: -135.223934 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 16.719 (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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -430.334295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.334295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.942820 (E_RNA) where: Base-Base interactions energy: -313.975 where: short stacking energy: -117.044 Base-Backbone interact. energy: -0.950 local terms energy: -128.017796 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 12.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -593.385386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741344 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.171 local terms energy: -163.738793 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -45.345 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -605.926658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.926658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.022711 (E_RNA) where: Base-Base interactions energy: -448.681 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.214 local terms energy: -157.128164 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -588.424899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.597233 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.007 local terms energy: -159.156655 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -522.426214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.426214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.076395 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.421 local terms energy: -124.466228 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -519.155790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.155790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796187 (E_RNA) where: Base-Base interactions energy: -384.494 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.201 local terms energy: -145.101169 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 10.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -516.217499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.217499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.666998 (E_RNA) where: Base-Base interactions energy: -376.284 where: short stacking energy: -133.442 Base-Backbone interact. energy: -1.177 local terms energy: -139.206173 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -480.175642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.175642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.315875 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -136.228 Base-Backbone interact. energy: -1.260 local terms energy: -117.038190 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -467.116413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.116413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.448206 (E_RNA) where: Base-Base interactions energy: -343.884 where: short stacking energy: -125.512 Base-Backbone interact. energy: 0.836 local terms energy: -132.400603 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 8.332 (S_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: 36 Temperature: 1.300000 Total energy: -442.701392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.701392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.257135 (E_RNA) where: Base-Base interactions energy: -327.676 where: short stacking energy: -111.220 Base-Backbone interact. energy: -1.306 local terms energy: -121.275518 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -440.943852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.943852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.107781 (E_RNA) where: Base-Base interactions energy: -338.097 where: short stacking energy: -135.311 Base-Backbone interact. energy: 3.587 local terms energy: -122.598225 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 16.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -592.169553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249063 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.357 local terms energy: -160.036760 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -592.653186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.653186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907865 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.332 local terms energy: -151.386470 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -48.200 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: 37 Temperature: 1.000000 Total energy: -613.791652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.791652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.110040 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.000 local terms energy: -167.707772 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -522.043767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.043767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.291828 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.004 local terms energy: -158.801631 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -534.372772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.372772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.907078 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.222 local terms energy: -136.487062 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 1.534 (S_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: 37 Temperature: 1.150000 Total energy: -516.223306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.223306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.364862 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -146.562 Base-Backbone interact. energy: 3.095 local terms energy: -134.038207 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 2.142 (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: 37 Temperature: 1.200000 Total energy: -480.534599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.421167 (E_RNA) where: Base-Base interactions energy: -360.111 where: short stacking energy: -138.772 Base-Backbone interact. energy: -1.266 local terms energy: -123.043540 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -479.878217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.878217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.672420 (E_RNA) where: Base-Base interactions energy: -356.306 where: short stacking energy: -134.258 Base-Backbone interact. energy: 0.902 local terms energy: -133.268392 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -468.809357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.809357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.759986 (E_RNA) where: Base-Base interactions energy: -340.397 where: short stacking energy: -125.189 Base-Backbone interact. energy: -1.490 local terms energy: -133.872684 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -426.195077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.195077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.890000 (E_RNA) where: Base-Base interactions energy: -322.234 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.359 local terms energy: -121.296499 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 17.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -591.243255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.577824 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.245 local terms energy: -162.984451 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -593.947144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.117123 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.005 local terms energy: -155.695320 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -595.532069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634597 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -161.937 Base-Backbone interact. energy: 0.100 local terms energy: -161.837128 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -48.589 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: 38 Temperature: 1.050000 Total energy: -533.934421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.934421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.860532 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.141 local terms energy: -153.042733 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 11.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -545.322695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.322695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.889133 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -153.759 Base-Backbone interact. energy: 0.206 local terms energy: -146.785609 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -536.280744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.106525 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -150.324 Base-Backbone interact. energy: 1.385 local terms energy: -140.763697 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -497.807365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.807365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.330840 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.296 local terms energy: -130.621976 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 3.523 (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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -472.096762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.096762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.960025 (E_RNA) where: Base-Base interactions energy: -359.601 where: short stacking energy: -136.426 Base-Backbone interact. energy: -0.653 local terms energy: -116.705929 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -473.982883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.982883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.833764 (E_RNA) where: Base-Base interactions energy: -360.938 where: short stacking energy: -131.908 Base-Backbone interact. energy: -0.888 local terms energy: -116.007806 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -443.851101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.851101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.484601 (E_RNA) where: Base-Base interactions energy: -341.624 where: short stacking energy: -129.825 Base-Backbone interact. energy: 2.911 local terms energy: -117.771450 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 12.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -586.776364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.236948 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.270 local terms energy: -156.139656 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -603.763241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.763241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970868 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.042 local terms energy: -165.695704 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -596.202018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640647 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.001 local terms energy: -157.783584 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -545.896555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.896555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.034191 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -148.868 Base-Backbone interact. energy: 0.343 local terms energy: -147.244934 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -529.510703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.510703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.010299 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.155 local terms energy: -138.161483 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 11.500 (S_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: 39 Temperature: 1.150000 Total energy: -529.384102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.384102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153285 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -144.554 Base-Backbone interact. energy: 1.472 local terms energy: -145.451525 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -497.229147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.229147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.758469 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -135.364 Base-Backbone interact. energy: -0.773 local terms energy: -138.021978 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -476.352999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.352999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.739754 (E_RNA) where: Base-Base interactions energy: -359.443 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.431 local terms energy: -121.262531 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -469.529492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.529492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.691371 (E_RNA) where: Base-Base interactions energy: -346.072 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.354 local terms energy: -127.265381 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -419.467742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.467742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.327724 (E_RNA) where: Base-Base interactions energy: -323.972 where: short stacking energy: -120.774 Base-Backbone interact. energy: 0.626 local terms energy: -110.981121 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 14.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -617.027013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.027013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.345977 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.045 local terms energy: -172.594305 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -585.234687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605353 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -161.960 Base-Backbone interact. energy: -1.115 local terms energy: -157.850416 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -45.724 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -589.275233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447607 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.280 local terms energy: -158.833018 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.046 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: 40 Temperature: 1.050000 Total energy: -549.354772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805035 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -149.170 Base-Backbone interact. energy: -2.671 local terms energy: -148.988043 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -534.656124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.656124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244459 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -146.631 Base-Backbone interact. energy: 0.495 local terms energy: -149.641092 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -531.469278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.469278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311780 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.021 local terms energy: -139.733971 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -508.069170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.069170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.242224 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -144.081 Base-Backbone interact. energy: -1.250 local terms energy: -131.153480 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -480.960876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.960876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.865978 (E_RNA) where: Base-Base interactions energy: -361.661 where: short stacking energy: -129.673 Base-Backbone interact. energy: -0.227 local terms energy: -121.977897 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -472.376359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.376359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.565132 (E_RNA) where: Base-Base interactions energy: -350.164 where: short stacking energy: -136.421 Base-Backbone interact. energy: 1.320 local terms energy: -128.721111 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -405.825070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.825070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.084236 (E_RNA) where: Base-Base interactions energy: -316.398 where: short stacking energy: -116.562 Base-Backbone interact. energy: 4.389 local terms energy: -113.074402 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 19.259 (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: 41 Temperature: 0.900000 Total energy: -610.288110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.288110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454484 (E_RNA) where: Base-Base interactions energy: -437.264 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.002 local terms energy: -173.189018 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.910 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -605.678700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938166 (E_RNA) where: Base-Base interactions energy: -446.347 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.002 local terms energy: -159.589266 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -580.083471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174461 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.862 local terms energy: -148.882073 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -554.973152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.973152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243573 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -157.212 Base-Backbone interact. energy: -1.062 local terms energy: -143.650509 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -525.937828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.937828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.736792 (E_RNA) where: Base-Base interactions energy: -391.718 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.460 local terms energy: -134.558298 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -43.009 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: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -511.558987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.558987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936446 (E_RNA) where: Base-Base interactions energy: -388.374 where: short stacking energy: -147.417 Base-Backbone interact. energy: -1.079 local terms energy: -126.483600 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -521.441590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665725 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.016 local terms energy: -138.824656 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -498.256858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.256858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.150034 (E_RNA) where: Base-Base interactions energy: -358.940 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.398 local terms energy: -142.811346 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -41.415 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -469.598213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.598213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.395884 (E_RNA) where: Base-Base interactions energy: -359.240 where: short stacking energy: -135.695 Base-Backbone interact. energy: -1.424 local terms energy: -111.731918 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -398.132636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.132636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.751217 (E_RNA) where: Base-Base interactions energy: -303.722 where: short stacking energy: -116.037 Base-Backbone interact. energy: 0.743 local terms energy: -109.772599 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 14.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -602.691122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.691122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.844880 (E_RNA) where: Base-Base interactions energy: -442.311 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.009 local terms energy: -160.525150 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -598.907940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947250 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.004 local terms energy: -159.271340 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -557.799352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152739 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -153.743 Base-Backbone interact. energy: 2.085 local terms energy: -152.850893 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -573.516957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630574 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.709 local terms energy: -150.975292 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -44.716 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -521.019996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.229889 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -148.305 Base-Backbone interact. energy: 2.179 local terms energy: -130.414965 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -536.745636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.745636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.537371 (E_RNA) where: Base-Base interactions energy: -396.680 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.756 local terms energy: -141.101605 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 1.792 (S_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: 42 Temperature: 1.200000 Total energy: -509.436370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.436370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.627456 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.736 local terms energy: -135.875337 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 1.191 (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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -495.735628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.735628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.036416 (E_RNA) where: Base-Base interactions energy: -370.611 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.006 local terms energy: -137.797684 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -479.247765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.247765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487416 (E_RNA) where: Base-Base interactions energy: -357.739 where: short stacking energy: -135.745 Base-Backbone interact. energy: -0.837 local terms energy: -127.911325 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 7.240 (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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -399.069169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.069169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.098665 (E_RNA) where: Base-Base interactions energy: -299.157 where: short stacking energy: -110.637 Base-Backbone interact. energy: 2.499 local terms energy: -120.440445 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 18.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -605.861023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.193866 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.006 local terms energy: -164.013703 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -602.433131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.433131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.544876 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.000 local terms energy: -163.653678 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -551.554803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.554803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.916648 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.256 local terms energy: -137.113081 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -39.818 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -564.864766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.980418 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.534 local terms energy: -144.099422 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -523.910045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.910045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.207626 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.977 local terms energy: -132.081115 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -43.834 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -527.020741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.020741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.428624 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.407 local terms energy: -134.268439 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -493.907101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.907101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.276510 (E_RNA) where: Base-Base interactions energy: -355.580 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.631 local terms energy: -141.065388 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -483.651177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.651177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400176 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -140.254 Base-Backbone interact. energy: 0.093 local terms energy: -128.942599 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -497.714248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.714248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.962497 (E_RNA) where: Base-Base interactions energy: -365.206 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.101 local terms energy: -147.616039 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 11.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -398.885701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.885701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.817712 (E_RNA) where: Base-Base interactions energy: -298.625 where: short stacking energy: -110.453 Base-Backbone interact. energy: 0.308 local terms energy: -115.501676 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 14.932 (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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -602.183524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.183524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.643709 (E_RNA) where: Base-Base interactions energy: -449.080 where: short stacking energy: -177.547 Base-Backbone interact. energy: -0.004 local terms energy: -153.560352 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.721 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: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -598.057304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281624 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.005 local terms energy: -165.245519 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -577.716793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884076 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.222 local terms energy: -157.314793 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -45.335 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: 44 Temperature: 1.050000 Total energy: -541.404256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.404256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.977065 (E_RNA) where: Base-Base interactions energy: -399.810 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.954 local terms energy: -141.212556 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -560.608148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787908 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.839 local terms energy: -136.533211 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -525.794980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.794980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.999117 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.752 local terms energy: -140.636807 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 4.204 (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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -486.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.018147 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -136.750 Base-Backbone interact. energy: 0.361 local terms energy: -124.102032 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -495.105029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.105029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.991584 (E_RNA) where: Base-Base interactions energy: -370.675 where: short stacking energy: -131.743 Base-Backbone interact. energy: -0.844 local terms energy: -126.472017 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -39.832 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: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -493.576437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.576437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.890044 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -146.239 Base-Backbone interact. energy: 0.466 local terms energy: -128.459593 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 14.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -382.252509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.995561 (E_RNA) where: Base-Base interactions energy: -281.380 where: short stacking energy: -107.105 Base-Backbone interact. energy: 0.777 local terms energy: -115.392159 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 13.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -604.685625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.685625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876709 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.004 local terms energy: -168.090237 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -51.286 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -585.553539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915413 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.305 local terms energy: -157.737613 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -602.284751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.456922 (E_RNA) where: Base-Base interactions energy: -443.604 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.002 local terms energy: -159.469524 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -566.348655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.442174 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.629 local terms energy: -137.803135 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -44.561 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: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -546.589272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.589272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.847716 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.993 local terms energy: -139.074582 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -520.127997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.127997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.551237 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.519 local terms energy: -122.960050 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -491.991125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.991125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.374193 (E_RNA) where: Base-Base interactions energy: -361.349 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.295 local terms energy: -131.731071 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 1.383 (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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -508.346874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.346874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.772393 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.315 local terms energy: -133.333673 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 17.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -480.878158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.878158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.379677 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -141.967 Base-Backbone interact. energy: -1.005 local terms energy: -123.752949 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 2.502 (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: 45 Temperature: 1.350000 Total energy: -383.905174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.905174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.649736 (E_RNA) where: Base-Base interactions energy: -277.366 where: short stacking energy: -102.032 Base-Backbone interact. energy: 1.607 local terms energy: -121.891022 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 13.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -601.791808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166084 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.001 local terms energy: -162.539019 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -584.918677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.010473 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -157.173 Base-Backbone interact. energy: -1.011 local terms energy: -156.999869 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -47.571 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -598.356044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.356044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684528 (E_RNA) where: Base-Base interactions energy: -442.474 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.001 local terms energy: -156.209099 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -568.069723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.069723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.454092 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.420 local terms energy: -153.893216 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -46.828 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: 46 Temperature: 1.100000 Total energy: -546.647603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.647603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.017341 (E_RNA) where: Base-Base interactions energy: -401.190 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.673 local terms energy: -145.154041 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.383 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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -506.865200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.865200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.066822 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.633 local terms energy: -135.721116 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -517.575116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.575116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.942843 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.106 local terms energy: -144.607427 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -486.235118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.235118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.497732 (E_RNA) where: Base-Base interactions energy: -370.352 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.301 local terms energy: -116.844672 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -466.184713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.184713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.147028 (E_RNA) where: Base-Base interactions energy: -358.558 where: short stacking energy: -130.386 Base-Backbone interact. energy: -1.531 local terms energy: -109.057572 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -392.148034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.148034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.527858 (E_RNA) where: Base-Base interactions energy: -301.473 where: short stacking energy: -117.829 Base-Backbone interact. energy: 8.808 local terms energy: -114.862347 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 15.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -607.360184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.360184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650539 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.008 local terms energy: -161.300103 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -603.522752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883217 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.575 local terms energy: -167.178820 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -49.255 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -580.004710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.004710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.092280 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.400 local terms energy: -152.222090 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -559.350271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742194 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.274 local terms energy: -146.759159 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -39.641 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -563.300357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414601 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -156.726 Base-Backbone interact. energy: -1.364 local terms energy: -144.611155 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -520.813860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028999 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.002 local terms energy: -149.233745 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 17.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -511.895565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.895565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846120 (E_RNA) where: Base-Base interactions energy: -393.659 where: short stacking energy: -146.316 Base-Backbone interact. energy: 0.121 local terms energy: -122.308052 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -36.714 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: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -486.346460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.346460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.984037 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.589 local terms energy: -127.088256 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -514.049222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.412030 (E_RNA) where: Base-Base interactions energy: -378.305 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.453 local terms energy: -135.654014 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -379.391442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.391442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.475383 (E_RNA) where: Base-Base interactions energy: -291.265 where: short stacking energy: -113.610 Base-Backbone interact. energy: -1.465 local terms energy: -102.745568 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 16.084 (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: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -609.814356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.039722 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.015 local terms energy: -168.904362 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -598.500797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.500797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626187 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.002 local terms energy: -161.756502 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.340 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: 48 Temperature: 1.000000 Total energy: -580.147225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360868 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.316 local terms energy: -148.614908 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -551.305555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.371540 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.702 local terms energy: -147.330175 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -563.428027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720986 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.574 local terms energy: -150.083783 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -44.750 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -508.868219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.868219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.227400 (E_RNA) where: Base-Base interactions energy: -386.132 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.009 local terms energy: -144.652608 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 16.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -514.009454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.009454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.610173 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -141.857 Base-Backbone interact. energy: 4.496 local terms energy: -126.977323 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -497.818161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.818161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.220887 (E_RNA) where: Base-Base interactions energy: -377.555 where: short stacking energy: -134.980 Base-Backbone interact. energy: 0.648 local terms energy: -125.314498 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -519.155732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.155732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.701225 (E_RNA) where: Base-Base interactions energy: -388.054 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.459 local terms energy: -131.187572 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -369.772743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.772743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.726894 (E_RNA) where: Base-Base interactions energy: -253.513 where: short stacking energy: -97.885 Base-Backbone interact. energy: -1.089 local terms energy: -132.124551 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 16.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -610.445850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.445850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.780121 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -171.420 Base-Backbone interact. energy: 0.248 local terms energy: -169.610987 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -51.430 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: 49 Temperature: 0.950000 Total energy: -597.368433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672360 (E_RNA) where: Base-Base interactions energy: -450.084 where: short stacking energy: -175.553 Base-Backbone interact. energy: -0.001 local terms energy: -147.587526 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.285 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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -573.972694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.972694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459838 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -164.755 Base-Backbone interact. energy: -1.103 local terms energy: -154.449585 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -46.478 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -556.466275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.466275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.520532 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -153.433 Base-Backbone interact. energy: -1.003 local terms energy: -146.779928 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -45.281 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: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -549.838494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.034072 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -151.953 Base-Backbone interact. energy: 3.706 local terms energy: -150.030150 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -40.674 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -515.762366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.143005 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -148.435 Base-Backbone interact. energy: 0.382 local terms energy: -130.850884 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -526.668654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.668654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.122434 (E_RNA) where: Base-Base interactions energy: -406.682 where: short stacking energy: -153.237 Base-Backbone interact. energy: 1.401 local terms energy: -136.378007 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 14.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -528.417319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.417319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.564501 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.450 local terms energy: -138.970993 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -492.337705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.337705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.746214 (E_RNA) where: Base-Base interactions energy: -373.601 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.665 local terms energy: -128.480974 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -377.786862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.786862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.911652 (E_RNA) where: Base-Base interactions energy: -288.756 where: short stacking energy: -108.054 Base-Backbone interact. energy: 1.505 local terms energy: -97.660058 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 7.125 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -602.773168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.773168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039889 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.001 local terms energy: -162.302127 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -604.907337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.907337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102989 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.238 local terms energy: -165.066959 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -578.967717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.126623 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.622 local terms energy: -160.713850 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -45.102 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -572.395983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623427 (E_RNA) where: Base-Base interactions energy: -411.266 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.678 local terms energy: -160.679340 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -557.724891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.091243 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -156.369 Base-Backbone interact. energy: 4.152 local terms energy: -148.792717 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -552.139226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611705 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.703 local terms energy: -148.988142 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -43.772 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: 50 Temperature: 1.200000 Total energy: -541.639968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097973 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.371 local terms energy: -132.408812 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -521.261805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.614870 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.108 local terms energy: -148.014277 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 15.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -502.545949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.545949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.680345 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.380 local terms energy: -132.695040 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -406.403245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.556745 (E_RNA) where: Base-Base interactions energy: -295.431 where: short stacking energy: -104.527 Base-Backbone interact. energy: -1.581 local terms energy: -113.544692 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -607.124205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.124205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.346289 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.280 local terms energy: -165.839588 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -609.016911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.016911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.065493 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.000 local terms energy: -168.358085 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -48.303 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: 51 Temperature: 1.000000 Total energy: -582.898308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179744 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.339 local terms energy: -163.112788 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -549.922134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989250 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -151.232 Base-Backbone interact. energy: 0.829 local terms energy: -140.874556 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -40.973 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: 51 Temperature: 1.100000 Total energy: -567.038153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251752 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -153.501 Base-Backbone interact. energy: -1.008 local terms energy: -151.359238 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -533.778099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.084724 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -153.174 Base-Backbone interact. energy: 2.237 local terms energy: -120.390281 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -559.215104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.786399 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.447 local terms energy: -150.486202 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -484.252881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.252881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.489934 (E_RNA) where: Base-Base interactions energy: -356.904 where: short stacking energy: -135.358 Base-Backbone interact. energy: -0.090 local terms energy: -130.495782 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 3.237 (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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -499.833438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.833438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.097841 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.024 local terms energy: -135.288945 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 15.264 (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: 51 Temperature: 1.350000 Total energy: -400.886114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.886114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.037088 (E_RNA) where: Base-Base interactions energy: -294.996 where: short stacking energy: -110.736 Base-Backbone interact. energy: -0.853 local terms energy: -110.188155 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 5.151 (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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -611.940818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.279508 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.041 local terms energy: -172.173735 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -606.060111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.262866 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.001 local terms energy: -165.927498 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -50.535 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -573.766227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.125205 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.969 local terms energy: -145.995747 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -44.753 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -550.892280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.892280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.269308 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -146.523 Base-Backbone interact. energy: 1.506 local terms energy: -145.720958 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -42.348 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: 52 Temperature: 1.100000 Total energy: -561.452678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780965 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -152.283 Base-Backbone interact. energy: -1.300 local terms energy: -146.926920 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -42.477 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: 52 Temperature: 1.150000 Total energy: -557.220229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422118 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.241 local terms energy: -141.810430 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -497.202860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.202860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.492969 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -141.656 Base-Backbone interact. energy: 0.119 local terms energy: -127.320695 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 8.290 (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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -531.901671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.901671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.376517 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.220 local terms energy: -137.225403 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -485.934152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.934152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.920783 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.240 local terms energy: -124.724461 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 13.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -416.966026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.966026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.909168 (E_RNA) where: Base-Base interactions energy: -308.292 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.262 local terms energy: -113.354828 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -610.452146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.452146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.584076 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.000 local terms energy: -166.372515 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -596.328779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482287 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.003 local terms energy: -164.761087 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.638 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -573.779719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032508 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.235 local terms energy: -147.665446 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -46.573 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -566.019990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.209825 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -160.372 Base-Backbone interact. energy: 0.582 local terms energy: -144.661195 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -43.833 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -550.843670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.843670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.409884 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -155.087 Base-Backbone interact. energy: 0.006 local terms energy: -140.367034 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -562.640376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.640376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680071 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.546 local terms energy: -147.787217 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -506.588555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.588555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976174 (E_RNA) where: Base-Base interactions energy: -377.474 where: short stacking energy: -136.496 Base-Backbone interact. energy: -1.436 local terms energy: -129.066267 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -542.280445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.280445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.792928 (E_RNA) where: Base-Base interactions energy: -411.361 where: short stacking energy: -156.677 Base-Backbone interact. energy: 0.750 local terms energy: -132.481294 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -482.888611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.888611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.599194 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.007 local terms energy: -123.583093 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 15.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -410.922215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.922215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.552203 (E_RNA) where: Base-Base interactions energy: -317.322 where: short stacking energy: -118.978 Base-Backbone interact. energy: 5.759 local terms energy: -105.989545 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -609.929595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.195410 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.002 local terms energy: -165.028420 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -601.384995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.414910 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.005 local terms energy: -164.108989 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.223 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -574.720330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943446 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.175 local terms energy: -145.956690 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -569.288841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806878 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.241 local terms energy: -153.656663 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -45.050 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -565.868795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.537090 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.011 local terms energy: -152.136301 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -534.725445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.725445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111024 (E_RNA) where: Base-Base interactions energy: -404.191 where: short stacking energy: -146.207 Base-Backbone interact. energy: 0.876 local terms energy: -131.795513 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -35.175 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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -561.093189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.093189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413092 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.178 local terms energy: -143.329238 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -511.314616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.314616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.828907 (E_RNA) where: Base-Base interactions energy: -378.111 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.726 local terms energy: -136.992746 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -487.053843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.053843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.726365 (E_RNA) where: Base-Base interactions energy: -367.961 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.074 local terms energy: -133.690976 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -401.924407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.924407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.361132 (E_RNA) where: Base-Base interactions energy: -300.550 where: short stacking energy: -111.470 Base-Backbone interact. energy: 3.909 local terms energy: -113.719333 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -603.081578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.081578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209442 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.001 local terms energy: -164.484499 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -592.667692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232217 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.001 local terms energy: -162.088874 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -49.527 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -582.355605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.355605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.835665 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.231 local terms energy: -157.637596 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -564.105865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281492 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.003 local terms energy: -138.829859 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -44.643 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -555.113341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390296 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.449 local terms energy: -133.401253 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -535.880116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.880116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.410177 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -153.666 Base-Backbone interact. energy: 0.946 local terms energy: -133.307352 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -40.370 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -553.086397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541819 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.121 local terms energy: -148.811728 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.537 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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -503.135528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.135528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.738263 (E_RNA) where: Base-Base interactions energy: -380.468 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.323 local terms energy: -135.947522 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 13.603 (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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -484.140160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.140160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.208814 (E_RNA) where: Base-Base interactions energy: -367.642 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.266 local terms energy: -117.301405 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -410.412322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.412322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.620564 (E_RNA) where: Base-Base interactions energy: -306.857 where: short stacking energy: -118.152 Base-Backbone interact. energy: -1.478 local terms energy: -108.285821 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -606.971786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299279 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.000 local terms energy: -166.297731 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -594.508457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028471 (E_RNA) where: Base-Base interactions energy: -435.636 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.007 local terms energy: -159.385119 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -51.083 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -572.130292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.661647 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.003 local terms energy: -152.430031 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -571.639150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.639150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.826455 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.253 local terms energy: -145.943634 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -535.004064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.004064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.352270 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -147.245 Base-Backbone interact. energy: 4.500 local terms energy: -144.918442 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -554.631575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.169679 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.387 local terms energy: -144.476669 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -564.988525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348106 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.013 local terms energy: -146.153808 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -499.800868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.970545 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.023 local terms energy: -129.203812 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 14.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -493.673718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.673718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400169 (E_RNA) where: Base-Base interactions energy: -377.885 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.440 local terms energy: -119.075274 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -390.751497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.751497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.702404 (E_RNA) where: Base-Base interactions energy: -281.758 where: short stacking energy: -104.966 Base-Backbone interact. energy: -0.339 local terms energy: -117.605672 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 8.951 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -608.127538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.127538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.277592 (E_RNA) where: Base-Base interactions energy: -444.264 where: short stacking energy: -175.188 Base-Backbone interact. energy: -0.002 local terms energy: -164.200222 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -605.701580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.701580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945778 (E_RNA) where: Base-Base interactions energy: -446.025 where: short stacking energy: -176.262 Base-Backbone interact. energy: -0.005 local terms energy: -159.915089 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.762 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -586.787375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990088 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.001 local terms energy: -154.229338 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.159 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -563.690819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944972 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.264 local terms energy: -147.707331 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -535.377511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.377511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.690210 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -145.814 Base-Backbone interact. energy: 1.767 local terms energy: -135.219949 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -40.011 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -566.401577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684522 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -156.351 Base-Backbone interact. energy: 2.079 local terms energy: -152.854075 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.194 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: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -553.771394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.771394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.026478 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.005 local terms energy: -136.075861 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -501.260829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.260829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.287098 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -143.318 Base-Backbone interact. energy: 1.966 local terms energy: -132.324566 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 16.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -498.904925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.904925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.311922 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -141.269 Base-Backbone interact. energy: 0.476 local terms energy: -124.004080 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -390.310112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.310112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.241947 (E_RNA) where: Base-Base interactions energy: -279.305 where: short stacking energy: -106.476 Base-Backbone interact. energy: 1.715 local terms energy: -122.652096 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 9.932 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -614.099226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.099226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.189758 (E_RNA) where: Base-Base interactions energy: -451.641 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.001 local terms energy: -162.548019 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -52.075 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -598.433215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607839 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.280 local terms energy: -164.141003 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -47.827 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -566.513408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.513408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789664 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.324 local terms energy: -149.933018 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -583.289110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.289110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608676 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.001 local terms energy: -150.460893 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -46.730 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -568.905673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450064 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.009 local terms energy: -155.343590 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -514.719439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.719439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371073 (E_RNA) where: Base-Base interactions energy: -374.847 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.340 local terms energy: -142.184905 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -554.305204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.305204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602712 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.071 local terms energy: -137.259820 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -517.052425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.052425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.223733 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.194 local terms energy: -138.251604 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 13.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -507.887301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.887301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.552287 (E_RNA) where: Base-Base interactions energy: -375.518 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.083 local terms energy: -132.950471 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -40.112 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: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -387.152032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.152032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.995516 (E_RNA) where: Base-Base interactions energy: -273.948 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.162 local terms energy: -120.885275 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -600.638162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.638162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.204702 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -173.461 Base-Backbone interact. energy: -0.631 local terms energy: -161.427256 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -603.489110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.489110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777530 (E_RNA) where: Base-Base interactions energy: -447.109 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.002 local terms energy: -156.666302 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -582.514143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.640467 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.213 local terms energy: -151.455719 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -580.806587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995520 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.001 local terms energy: -155.588732 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -46.540 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: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -569.290386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.832196 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.017 local terms energy: -148.695292 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -549.139819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.139819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.491232 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.804 local terms energy: -141.275030 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -512.411683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.411683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.139198 (E_RNA) where: Base-Base interactions energy: -381.994 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.276 local terms energy: -132.870028 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -516.770908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890518 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.424 local terms energy: -127.741402 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -505.003860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.003860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.771566 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.019 local terms energy: -146.925805 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 11.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -383.533472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.533472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.990416 (E_RNA) where: Base-Base interactions energy: -288.663 where: short stacking energy: -107.095 Base-Backbone interact. energy: 1.592 local terms energy: -106.919597 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -605.830831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.034426 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.003 local terms energy: -169.151997 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -48.015 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: 60 Temperature: 0.950000 Total energy: -600.532435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.532435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768233 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.042 local terms energy: -165.966095 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -51.255 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -601.324520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.505139 (E_RNA) where: Base-Base interactions energy: -440.229 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.007 local terms energy: -161.269022 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -52.236 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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -572.082083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242160 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.134 local terms energy: -159.012205 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -568.161064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407726 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.186 local terms energy: -142.426623 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -48.999 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -552.092616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.092616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.310736 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.019 local terms energy: -148.983926 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -498.029084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.029084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.768427 (E_RNA) where: Base-Base interactions energy: -362.049 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.457 local terms energy: -142.262157 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 6.739 (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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -509.515727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.515727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.441925 (E_RNA) where: Base-Base interactions energy: -379.370 where: short stacking energy: -141.112 Base-Backbone interact. energy: 0.436 local terms energy: -132.507789 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -38.606 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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -478.429648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.429648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.859851 (E_RNA) where: Base-Base interactions energy: -373.067 where: short stacking energy: -141.619 Base-Backbone interact. energy: 0.644 local terms energy: -119.436353 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 13.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -387.986102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.986102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.088712 (E_RNA) where: Base-Base interactions energy: -292.785 where: short stacking energy: -107.014 Base-Backbone interact. energy: 2.039 local terms energy: -108.342149 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 11.103 (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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -612.223491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.223491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.335931 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.001 local terms energy: -164.587444 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.673695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.673695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087415 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.001 local terms energy: -164.894118 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -604.269791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.269791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417000 (E_RNA) where: Base-Base interactions energy: -441.891 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.197 local terms energy: -162.328308 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.692 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: 61 Temperature: 1.050000 Total energy: -576.181166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326087 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.086 local terms energy: -157.575039 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -47.715 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -567.819868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.201580 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.186 local terms energy: -151.674347 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -44.803 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -561.156211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.156211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879657 (E_RNA) where: Base-Base interactions energy: -413.445 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.003 local terms energy: -148.432016 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -528.787664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.787664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.094663 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.425 local terms energy: -137.100614 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -501.284809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.284809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851699 (E_RNA) where: Base-Base interactions energy: -374.402 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.315 local terms energy: -128.134584 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -478.628953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.628953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.048506 (E_RNA) where: Base-Base interactions energy: -366.283 where: short stacking energy: -138.656 Base-Backbone interact. energy: 0.088 local terms energy: -124.946041 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 12.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -403.161535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.161535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.222936 (E_RNA) where: Base-Base interactions energy: -297.295 where: short stacking energy: -116.627 Base-Backbone interact. energy: 1.964 local terms energy: -112.891931 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.810363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.810363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.204712 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.002 local terms energy: -172.450764 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.900 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -597.993218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.993218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092867 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.003 local terms energy: -159.456304 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -48.165 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -596.279338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424868 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.002 local terms energy: -156.887775 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -52.393 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -581.145205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229245 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.008 local terms energy: -144.994729 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -559.160685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283126 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.669 local terms energy: -148.297303 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.890 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -568.445712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.786213 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.001 local terms energy: -140.708391 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -46.679 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -513.717761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.717761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.882299 (E_RNA) where: Base-Base interactions energy: -388.899 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.158 local terms energy: -126.825220 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -504.889494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.889494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.707992 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -141.244 Base-Backbone interact. energy: 4.987 local terms energy: -118.232109 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -36.135 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: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -478.046683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.046683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.959770 (E_RNA) where: Base-Base interactions energy: -360.803 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.328 local terms energy: -129.126062 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 11.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -384.528585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.528585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.447970 (E_RNA) where: Base-Base interactions energy: -300.988 where: short stacking energy: -112.040 Base-Backbone interact. energy: -0.250 local terms energy: -98.210273 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 14.919 (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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -609.941601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.941601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.226139 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.014 local terms energy: -169.172046 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -605.666484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.666484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.111871 (E_RNA) where: Base-Base interactions energy: -447.007 where: short stacking energy: -175.899 Base-Backbone interact. energy: -0.000 local terms energy: -159.104176 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.777 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: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -595.753745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.985453 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.001 local terms energy: -164.626767 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -579.210912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563344 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.022 local terms energy: -145.624286 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -562.659232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838951 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.849 local terms energy: -150.697137 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -45.583 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: 63 Temperature: 1.150000 Total energy: -569.204525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442535 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.012 local terms energy: -143.539262 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -497.684190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.684190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873517 (E_RNA) where: Base-Base interactions energy: -375.427 where: short stacking energy: -139.068 Base-Backbone interact. energy: 3.231 local terms energy: -129.678038 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -498.958140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.958140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.564105 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.061 local terms energy: -140.021259 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -490.003853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931022 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -137.989 Base-Backbone interact. energy: 0.632 local terms energy: -121.191451 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -363.234883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.234883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.441253 (E_RNA) where: Base-Base interactions energy: -255.974 where: short stacking energy: -117.374 Base-Backbone interact. energy: 0.135 local terms energy: -123.602374 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 16.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -617.002091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.002091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.114113 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.013 local terms energy: -168.776723 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -597.930796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.930796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060671 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.000 local terms energy: -156.245140 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -597.110022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259601 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -177.185 Base-Backbone interact. energy: -0.007 local terms energy: -155.130658 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -585.452526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.452526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689453 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.001 local terms energy: -152.729815 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -579.938563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.938563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502296 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.002 local terms energy: -154.060312 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -555.616033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.812688 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.126 local terms energy: -139.365990 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -496.342558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.342558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.012410 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.006 local terms energy: -129.825380 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -491.284358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.284358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.421984 (E_RNA) where: Base-Base interactions energy: -364.817 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.285 local terms energy: -128.320758 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 2.138 (S_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: 64 Temperature: 1.300000 Total energy: -504.001408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.001408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.820625 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.058 local terms energy: -131.311167 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -385.940881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.940881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.256972 (E_RNA) where: Base-Base interactions energy: -295.578 where: short stacking energy: -117.851 Base-Backbone interact. energy: 0.459 local terms energy: -102.138668 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -610.801320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.801320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.151648 (E_RNA) where: Base-Base interactions energy: -444.896 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.042 local terms energy: -166.213778 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -600.864270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045477 (E_RNA) where: Base-Base interactions energy: -440.968 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.166 local terms energy: -159.911714 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.403 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -594.326904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471658 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -155.192439 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -585.980805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425319 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.122 local terms energy: -147.877598 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -587.947326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089961 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -153.696216 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.215 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: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -502.918874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.918874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.488598 (E_RNA) where: Base-Base interactions energy: -364.931 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.210 local terms energy: -153.010869 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 11.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -556.169535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.169535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730936 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -157.119 Base-Backbone interact. energy: 0.324 local terms energy: -135.762700 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -495.784969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.400951 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.800 local terms energy: -129.247615 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -41.027 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: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -498.516433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.516433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.695128 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -149.073 Base-Backbone interact. energy: 1.437 local terms energy: -123.760179 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -389.548677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.548677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.294859 (E_RNA) where: Base-Base interactions energy: -297.793 where: short stacking energy: -117.865 Base-Backbone interact. energy: -2.095 local terms energy: -99.407416 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -604.831985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.889085 (E_RNA) where: Base-Base interactions energy: -446.318 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.002 local terms energy: -158.569117 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.192 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.618032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.703267 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.001 local terms energy: -166.143771 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -598.932506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007818 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.002 local terms energy: -162.301498 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -587.308993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854143 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.158 local terms energy: -158.811164 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -588.146440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.146440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667251 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.832 local terms energy: -161.029438 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -504.144737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.920742 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -145.662 Base-Backbone interact. energy: -0.258 local terms energy: -140.568933 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 12.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -551.941439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.941439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.361398 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.066 local terms energy: -133.825040 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.420 (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: 66 Temperature: 1.250000 Total energy: -494.242061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.242061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022991 (E_RNA) where: Base-Base interactions energy: -351.730 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.349 local terms energy: -142.944019 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -39.839 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -496.528095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.718566 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -148.340 Base-Backbone interact. energy: 0.178 local terms energy: -120.817068 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -407.570819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.570819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.491292 (E_RNA) where: Base-Base interactions energy: -295.496 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.539 local terms energy: -117.456288 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -613.011996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.011996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.326604 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.008 local terms energy: -171.038128 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -597.375435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.592016 (E_RNA) where: Base-Base interactions energy: -435.804 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.009 local terms energy: -162.965907 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -596.200077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.578049 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.125 local terms energy: -160.678562 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.909 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: 67 Temperature: 1.050000 Total energy: -593.271981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.271981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351011 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.001 local terms energy: -157.779248 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -575.609924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961824 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.002 local terms energy: -156.748390 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -568.314902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546201 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.008 local terms energy: -140.673695 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -492.122948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.561382 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.097 local terms energy: -134.806946 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -503.276184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.748708 (E_RNA) where: Base-Base interactions energy: -362.873 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.159 local terms energy: -141.716407 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 1.473 (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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -510.260595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.260595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.968641 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -146.986 Base-Backbone interact. energy: 0.146 local terms energy: -128.256000 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -424.381583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.381583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.049792 (E_RNA) where: Base-Base interactions energy: -315.686 where: short stacking energy: -121.276 Base-Backbone interact. energy: 0.048 local terms energy: -120.412083 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -605.388589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.388589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493011 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.038 local terms energy: -175.555843 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -601.825821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.825821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.074438 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.009 local terms energy: -161.866334 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -52.628 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -590.082643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.280692 (E_RNA) where: Base-Base interactions energy: -441.684 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.000 local terms energy: -148.596511 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.279 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: 68 Temperature: 1.050000 Total energy: -591.960404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084551 (E_RNA) where: Base-Base interactions energy: -430.157 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.007 local terms energy: -162.505058 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -569.869300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163330 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.244 local terms energy: -155.344701 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -570.805924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117416 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.414 local terms energy: -148.999384 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -513.441041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.441041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.801630 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.077 local terms energy: -145.462969 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 2.361 (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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -486.427142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.427142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.873629 (E_RNA) where: Base-Base interactions energy: -361.643 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.281 local terms energy: -140.994156 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 13.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -431.282285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.282285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.419128 (E_RNA) where: Base-Base interactions energy: -316.628 where: short stacking energy: -110.039 Base-Backbone interact. energy: 0.065 local terms energy: -117.856551 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -26.843 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -514.819349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.819349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.041071 (E_RNA) where: Base-Base interactions energy: -376.524 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.585 local terms energy: -137.931415 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -42.445 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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -609.204844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.204844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436574 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -173.348 Base-Backbone interact. energy: 0.540 local terms energy: -169.958350 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -609.635992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.635992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.899175 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.244 local terms energy: -168.494144 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.611 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: 69 Temperature: 1.000000 Total energy: -597.672369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812833 (E_RNA) where: Base-Base interactions energy: -437.066 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.001 local terms energy: -160.745898 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -602.550031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.550031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656451 (E_RNA) where: Base-Base interactions energy: -444.655 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.024 local terms energy: -159.524151 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -572.716821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.716821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006736 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.024 local terms energy: -144.055372 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -571.344608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459471 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.001 local terms energy: -155.185619 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -485.544235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.544235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.233226 (E_RNA) where: Base-Base interactions energy: -362.266 where: short stacking energy: -125.753 Base-Backbone interact. energy: 3.982 local terms energy: -129.948489 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 2.689 (S_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: 69 Temperature: 1.250000 Total energy: -476.956766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.956766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.882986 (E_RNA) where: Base-Base interactions energy: -356.229 where: short stacking energy: -130.073 Base-Backbone interact. energy: 0.472 local terms energy: -131.672867 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -451.383023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.383023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.165463 (E_RNA) where: Base-Base interactions energy: -343.898 where: short stacking energy: -125.486 Base-Backbone interact. energy: -0.360 local terms energy: -109.908038 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -34.191 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -509.989896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.989896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.369383 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.208 local terms energy: -126.533486 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -615.238184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.238184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.264472 (E_RNA) where: Base-Base interactions energy: -446.588 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.003 local terms energy: -168.673146 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -601.123751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315604 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -169.984 Base-Backbone interact. energy: 0.177 local terms energy: -159.943378 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -600.780569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.780569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.946831 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.002 local terms energy: -162.736319 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -589.043179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.043179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333105 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.003 local terms energy: -160.172242 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -586.845247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.845247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967884 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.000 local terms energy: -152.506609 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -575.153178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.153178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.548601 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.157 local terms energy: -152.132274 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -496.333884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.857121 (E_RNA) where: Base-Base interactions energy: -365.077 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.835 local terms energy: -139.052864 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -467.291589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.291589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.978952 (E_RNA) where: Base-Base interactions energy: -346.695 where: short stacking energy: -129.571 Base-Backbone interact. energy: 2.412 local terms energy: -125.696287 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -517.904142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.904142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.498422 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -144.924 Base-Backbone interact. energy: -1.228 local terms energy: -130.161792 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -43.514 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -466.060493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.060493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.674458 (E_RNA) where: Base-Base interactions energy: -359.087 where: short stacking energy: -136.027 Base-Backbone interact. energy: 0.613 local terms energy: -114.200314 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -613.504146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.504146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.854898 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.007 local terms energy: -167.238729 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -50.694 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -611.855690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.855690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180857 (E_RNA) where: Base-Base interactions energy: -448.365 where: short stacking energy: -177.954 Base-Backbone interact. energy: -0.001 local terms energy: -163.815193 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -604.790371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.790371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148494 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.004 local terms energy: -165.159953 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.457 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -593.351929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.522566 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.000 local terms energy: -150.851124 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -52.289 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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -589.322444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551031 (E_RNA) where: Base-Base interactions energy: -426.045 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.000 local terms energy: -163.505852 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -49.777 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -584.163054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.163054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.487476 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.004 local terms energy: -152.589620 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.139 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: 71 Temperature: 1.200000 Total energy: -497.290238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.290238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.624174 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.088 local terms energy: -141.617108 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 11.334 (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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -530.424308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.424308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.473222 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.088 local terms energy: -131.495129 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -471.067922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.898118 (E_RNA) where: Base-Base interactions energy: -345.888 where: short stacking energy: -134.169 Base-Backbone interact. energy: 0.201 local terms energy: -127.210889 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -474.037427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.037427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.195824 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -131.627 Base-Backbone interact. energy: 0.222 local terms energy: -120.028233 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 4.158 (S_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: 72 Temperature: 0.900000 Total energy: -605.935555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.935555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.323802 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.003 local terms energy: -161.981978 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -51.098 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: 72 Temperature: 0.950000 Total energy: -600.863003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.863003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.900092 (E_RNA) where: Base-Base interactions energy: -437.549 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.001 local terms energy: -163.350269 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -602.705674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.705674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.742727 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.000 local terms energy: -167.856929 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -591.496850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.669201 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.002 local terms energy: -154.844209 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -586.374415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601766 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.294 local terms energy: -149.323496 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -576.482232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.482232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052691 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.003 local terms energy: -151.829792 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -47.732 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -535.709426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.709426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.643611 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.633 local terms energy: -147.306118 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -484.392505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.392505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.739291 (E_RNA) where: Base-Base interactions energy: -359.782 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.081 local terms energy: -132.875985 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 8.347 (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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -469.725433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.725433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.190100 (E_RNA) where: Base-Base interactions energy: -348.872 where: short stacking energy: -129.199 Base-Backbone interact. energy: 1.073 local terms energy: -123.390736 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -464.648760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.648760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.519131 (E_RNA) where: Base-Base interactions energy: -352.115 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.204 local terms energy: -117.200330 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 4.870 (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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -605.529481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.529481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.896658 (E_RNA) where: Base-Base interactions energy: -447.964 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.000 local terms energy: -157.932368 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -48.797 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -597.556783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766927 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.006 local terms energy: -166.800904 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -602.665613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911205 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.001 local terms energy: -163.564583 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -589.789929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955148 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.039221 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -586.351573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554168 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.014 local terms energy: -161.934153 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -583.836689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.836689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.217064 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.590 local terms energy: -153.674379 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -50.197 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -551.954979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.954979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.428190 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -158.220 Base-Backbone interact. energy: 0.871 local terms energy: -141.878449 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -489.622246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.622246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.923478 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -137.674 Base-Backbone interact. energy: 1.037 local terms energy: -145.860002 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -458.339461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.339461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.766069 (E_RNA) where: Base-Base interactions energy: -357.858 where: short stacking energy: -124.538 Base-Backbone interact. energy: 1.024 local terms energy: -102.931802 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -8.132 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 1.427 (S_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: 73 Temperature: 1.350000 Total energy: -497.268336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.268336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278500 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -148.806 Base-Backbone interact. energy: 5.866 local terms energy: -121.581692 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -598.957778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.957778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034384 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.003 local terms energy: -154.637578 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -601.747092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.747092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954851 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.930166 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -595.360230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751420 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.000 local terms energy: -162.700402 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.451 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: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -594.022120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.022120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061252 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.002 local terms energy: -154.972628 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -587.795576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972606 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -153.440437 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -563.681070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.681070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036782 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.034 local terms energy: -156.354630 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -540.286136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.286136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.465823 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.321 local terms energy: -136.477701 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -477.364290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.364290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.541565 (E_RNA) where: Base-Base interactions energy: -366.527 where: short stacking energy: -136.068 Base-Backbone interact. energy: -0.005 local terms energy: -121.369133 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -496.393500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.888989 (E_RNA) where: Base-Base interactions energy: -363.983 where: short stacking energy: -135.072 Base-Backbone interact. energy: 3.333 local terms energy: -140.239149 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -476.326946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.326946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.849258 (E_RNA) where: Base-Base interactions energy: -355.037 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.993 local terms energy: -120.818869 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -604.276321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765282 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.001 local terms energy: -161.156617 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.418 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: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -593.506639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904187 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.001 local terms energy: -169.807000 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -595.725162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882851 (E_RNA) where: Base-Base interactions energy: -437.237 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.122 local terms energy: -158.524542 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -51.257 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: 75 Temperature: 1.050000 Total energy: -590.423957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763995 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.008 local terms energy: -159.075244 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -590.360568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637510 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.002 local terms energy: -159.265545 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.033 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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -541.996010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.996010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.288591 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -154.045 Base-Backbone interact. energy: 0.381 local terms energy: -130.791838 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -566.204570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.204570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673967 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.003 local terms energy: -153.310081 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -525.767920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.767920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.010669 (E_RNA) where: Base-Base interactions energy: -387.258 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.199 local terms energy: -138.554250 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -480.749006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.749006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.237661 (E_RNA) where: Base-Base interactions energy: -360.172 where: short stacking energy: -137.724 Base-Backbone interact. energy: 1.479 local terms energy: -133.131959 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -493.100291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.100291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.912126 (E_RNA) where: Base-Base interactions energy: -377.124 where: short stacking energy: -141.383 Base-Backbone interact. energy: 1.224 local terms energy: -118.011772 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -606.455599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.455599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676105 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.002 local terms energy: -165.950233 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -604.232782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.499892 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.578 local terms energy: -154.408012 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -599.289791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.289791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441840 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.002 local terms energy: -162.879637 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -580.870703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169523 (E_RNA) where: Base-Base interactions energy: -421.162 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.001 local terms energy: -160.006066 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -50.358 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -581.285093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.863856 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.239 local terms energy: -157.558884 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -554.687976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.687976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077504 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.082 local terms energy: -140.518320 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -566.484564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.484564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.992277 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.002 local terms energy: -152.610622 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -514.622734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.622734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.135912 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -136.499 Base-Backbone interact. energy: 0.077 local terms energy: -139.901474 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -515.174608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.174608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.445450 (E_RNA) where: Base-Base interactions energy: -381.588 where: short stacking energy: -135.755 Base-Backbone interact. energy: 1.502 local terms energy: -135.359383 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -41.054 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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -477.163658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.163658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.603324 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.036 local terms energy: -130.899488 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -608.385086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.385086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552241 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.002 local terms energy: -163.617700 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -604.408629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.408629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765950 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.002 local terms energy: -165.821993 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -604.125957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.125957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335653 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.002 local terms energy: -166.833831 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -50.823 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -591.959951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.959951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173554 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.005 local terms energy: -157.255324 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -585.240105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470800 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.404 local terms energy: -161.808084 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.514 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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -570.905710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193549 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.022 local terms energy: -154.769885 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.898 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: 77 Temperature: 1.200000 Total energy: -550.665592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.122968 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -156.657 Base-Backbone interact. energy: 0.030 local terms energy: -140.200556 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -518.633906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.633906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.216547 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -145.525 Base-Backbone interact. energy: -0.603 local terms energy: -131.394030 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.369 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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -509.522283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521257 (E_RNA) where: Base-Base interactions energy: -376.342 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.382 local terms energy: -133.798172 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -37.632 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: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -475.157294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.157294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.892611 (E_RNA) where: Base-Base interactions energy: -350.036 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.009 local terms energy: -134.847168 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -611.579608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.579608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837326 (E_RNA) where: Base-Base interactions energy: -443.698 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.043 local terms energy: -168.096222 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -617.507744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.507744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.790783 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.000 local terms energy: -173.826372 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -603.597495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.797836 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.000 local terms energy: -163.479434 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -593.789937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911852 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.001 local terms energy: -161.023075 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.494 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -581.553048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223828 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.000 local terms energy: -158.217089 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -51.641 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -570.514601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.797025 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -163.905 Base-Backbone interact. energy: 1.638 local terms energy: -145.735000 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -48.186 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -515.559447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055900 (E_RNA) where: Base-Base interactions energy: -378.242 where: short stacking energy: -143.074 Base-Backbone interact. energy: 1.158 local terms energy: -138.972440 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -537.307653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.634610 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -158.564 Base-Backbone interact. energy: 0.832 local terms energy: -134.014154 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -526.409992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018422 (E_RNA) where: Base-Base interactions energy: -392.143 where: short stacking energy: -144.092 Base-Backbone interact. energy: 0.723 local terms energy: -135.598485 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -39.667 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -461.664794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.664794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.017153 (E_RNA) where: Base-Base interactions energy: -344.906 where: short stacking energy: -134.800 Base-Backbone interact. energy: -0.609 local terms energy: -122.544553 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -612.050631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.050631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.095026 (E_RNA) where: Base-Base interactions energy: -438.846 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.048 local terms energy: -173.200921 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -602.300978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424121 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.001 local terms energy: -163.335151 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -596.862323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020748 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.002 local terms energy: -154.591685 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.390 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -585.286481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.399929 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.124 local terms energy: -146.863069 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -577.712093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.712093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906226 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.003 local terms energy: -142.734234 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.416 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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -581.694477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.848586 (E_RNA) where: Base-Base interactions energy: -429.480 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.042 local terms energy: -152.326232 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -534.123860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.123860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685413 (E_RNA) where: Base-Base interactions energy: -392.213 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.555 local terms energy: -141.917033 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -39.757 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -533.922141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.379703 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.286 local terms energy: -132.203032 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -542.445429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.445429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.454560 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.398 local terms energy: -128.451995 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -480.872536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.872536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.154114 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.241 local terms energy: -132.863562 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -609.282218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.282218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.407444 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.010 local terms energy: -167.717359 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -597.361546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.361546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570582 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.001 local terms energy: -161.354478 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.755 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -598.224382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463240 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.006 local terms energy: -162.234847 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -585.980497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239691 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.050 local terms energy: -154.216649 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -585.828175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021229 (E_RNA) where: Base-Base interactions energy: -433.570 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.290 local terms energy: -152.161095 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.689 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -574.664764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.664764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.877465 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.003 local terms energy: -143.059306 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -527.836836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.836836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.179697 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.435 local terms energy: -138.005306 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -516.348506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.348506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.268047 (E_RNA) where: Base-Base interactions energy: -381.630 where: short stacking energy: -134.159 Base-Backbone interact. energy: 0.688 local terms energy: -136.325693 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -532.705274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.121143 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.229 local terms energy: -135.317795 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.416 (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: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -531.509994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.509994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649359 (E_RNA) where: Base-Base interactions energy: -396.388 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.034 local terms energy: -135.227388 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -613.930815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.930815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.349563 (E_RNA) where: Base-Base interactions energy: -453.065 where: short stacking energy: -178.824 Base-Backbone interact. energy: -0.602 local terms energy: -160.683293 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -49.846 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -602.220751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.470046 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -172.471 Base-Backbone interact. energy: 0.092 local terms energy: -160.241763 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.117 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -588.308703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.591281 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.001 local terms energy: -157.898289 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -583.441292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.441292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.509175 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.002 local terms energy: -161.462347 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.473 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -590.757592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936113 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.001 local terms energy: -155.196450 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -578.197132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572147 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.005 local terms energy: -156.054718 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.526 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -529.061774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.061774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481216 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -143.780 Base-Backbone interact. energy: -0.633 local terms energy: -140.001700 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -531.691676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.555985 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.901 local terms energy: -138.030560 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -498.733355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.733355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.387856 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.840 local terms energy: -127.016130 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -41.725 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -534.590607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.103737 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.042 local terms energy: -124.786170 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -617.467017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.467017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.637269 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.001 local terms energy: -173.978108 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -601.794209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907943 (E_RNA) where: Base-Base interactions energy: -439.021 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.011463 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -590.349877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.349877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.701818 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.009 local terms energy: -157.393710 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -47.495 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: 82 Temperature: 1.050000 Total energy: -581.971115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.971115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212117 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.001 local terms energy: -148.040408 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -575.895160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.804315 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.420 local terms energy: -152.611806 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.909 (S_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: -588.138898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.555963 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.000 local terms energy: -153.967759 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.630 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -550.145393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258145 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.002 local terms energy: -137.614651 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -518.102273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.102273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.656428 (E_RNA) where: Base-Base interactions energy: -384.494 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.232 local terms energy: -133.929878 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -552.850239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.850239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.379241 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.001 local terms energy: -141.132012 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -493.662809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.191246 (E_RNA) where: Base-Base interactions energy: -368.041 where: short stacking energy: -139.565 Base-Backbone interact. energy: 8.169 local terms energy: -134.318971 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.204 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -609.362527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.362527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.462573 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.001 local terms energy: -171.187191 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -605.061751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.061751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.348610 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.001 local terms energy: -167.621156 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -52.154 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: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -600.898467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184332 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.001 local terms energy: -156.486640 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -52.489 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -585.688806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.688806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830756 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.003 local terms energy: -150.270230 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -47.741 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: 83 Temperature: 1.100000 Total energy: -586.623081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.623081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.730326 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.603 local terms energy: -152.416801 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -567.106165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.369899 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.008 local terms energy: -154.313460 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -574.217097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.458315 (E_RNA) where: Base-Base interactions energy: -425.777 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.001 local terms energy: -148.680487 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -559.336763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.336763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792317 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.007 local terms energy: -150.096465 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -517.378243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.378243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.914388 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.079 local terms energy: -127.744425 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -38.765 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -492.758203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.758203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860940 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -141.289 Base-Backbone interact. energy: -1.073 local terms energy: -111.421955 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -38.132 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: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -604.407991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.877705 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.000 local terms energy: -167.452554 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -51.354 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: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -601.761958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110258 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.001 local terms energy: -159.945376 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -603.018983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.177824 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.001 local terms energy: -155.035026 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -587.003670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.003670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341763 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.004 local terms energy: -166.722411 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -577.645547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149207 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.005 local terms energy: -153.072557 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -561.628105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.628105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.607056 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.198 local terms energy: -140.549798 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -576.831942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.450633 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.000 local terms energy: -153.828268 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -566.788487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059339 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -157.949 Base-Backbone interact. energy: 0.630 local terms energy: -147.562289 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -46.935 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: 84 Temperature: 1.300000 Total energy: -510.936180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.936180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.662616 (E_RNA) where: Base-Base interactions energy: -379.208 where: short stacking energy: -139.628 Base-Backbone interact. energy: 0.892 local terms energy: -133.346041 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -498.529695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.529695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.295768 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.069 local terms energy: -127.099663 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -610.496695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.496695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.545875 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.045 local terms energy: -168.205036 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -602.424609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.424609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847863 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -177.092 Base-Backbone interact. energy: -0.459 local terms energy: -154.981494 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.008 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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -592.911037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.911037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179789 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.192 local terms energy: -163.041402 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.117 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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -593.515067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821738 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -166.733 Base-Backbone interact. energy: 0.887 local terms energy: -159.968269 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.493 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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -573.667541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.667541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847078 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.004 local terms energy: -151.940590 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -578.322238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.322238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621608 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.002 local terms energy: -153.243487 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -561.722780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.722780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087769 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -156.266 Base-Backbone interact. energy: 0.174 local terms energy: -152.024545 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -558.358356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771919 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -131.616059 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.581 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: 85 Temperature: 1.300000 Total energy: -519.201225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.201225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.920071 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -146.133 Base-Backbone interact. energy: 1.246 local terms energy: -124.956856 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -475.207543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.207543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.527676 (E_RNA) where: Base-Base interactions energy: -350.370 where: short stacking energy: -138.054 Base-Backbone interact. energy: 0.226 local terms energy: -127.383788 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -612.107020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.107020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199575 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.000 local terms energy: -166.108541 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -52.025 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -607.442367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.442367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.094075 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.003 local terms energy: -168.097911 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -599.320948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578850 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.004 local terms energy: -160.141053 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -600.023294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.023294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.206403 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.000 local terms energy: -163.185877 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -580.732513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.827458 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.166 local terms energy: -156.509695 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.397 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -583.021029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.021029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.375065 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.290 local terms energy: -154.593233 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -48.958 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -574.306090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634846 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.003 local terms energy: -151.195735 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -556.245342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359787 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.007 local terms energy: -137.508587 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -531.097977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.097977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.290775 (E_RNA) where: Base-Base interactions energy: -413.350 where: short stacking energy: -153.168 Base-Backbone interact. energy: 2.914 local terms energy: -120.854708 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -42.668 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: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -502.370957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.370957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.509733 (E_RNA) where: Base-Base interactions energy: -390.933 where: short stacking energy: -144.192 Base-Backbone interact. energy: 7.208 local terms energy: -118.785068 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -599.966717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.966717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118808 (E_RNA) where: Base-Base interactions energy: -443.939 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.000 local terms energy: -156.179332 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -597.023518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.023518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.170042 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.001 local terms energy: -160.701849 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.761 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: 87 Temperature: 1.000000 Total energy: -599.598233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.598233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.636993 (E_RNA) where: Base-Base interactions energy: -448.664 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.001 local terms energy: -150.972523 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -50.612 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -588.246599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526954 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.002 local terms energy: -163.899242 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -51.274 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -583.833816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.833816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128977 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.001 local terms energy: -160.152190 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -577.534678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.077633 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.003 local terms energy: -149.778672 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -49.283 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -575.630446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.630446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.722052 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.001 local terms energy: -157.156983 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.149 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: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -559.151139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.428533 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.022 local terms energy: -144.797270 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -508.492864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.492864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.326926 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.137 local terms energy: -123.535721 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -500.485429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887373 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -138.390 Base-Backbone interact. energy: 2.504 local terms energy: -122.590517 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -38.440 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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -606.679266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.679266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.022918 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.041 local terms energy: -162.148932 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.871 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -601.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919350 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.041 local terms energy: -162.917958 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.966 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: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -599.699839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982860 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.238 local terms energy: -158.544809 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -576.992812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.310251 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.280 local terms energy: -155.437241 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.597 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: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -589.731474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.960212 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.001 local terms energy: -161.374103 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.900 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -578.726720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.726720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078453 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.000 local terms energy: -154.489825 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -566.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.477049 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.212 local terms energy: -144.205495 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -574.999875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.313431 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.003 local terms energy: -152.761493 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.298 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -509.940823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.940823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.829328 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -135.614 Base-Backbone interact. energy: -1.146 local terms energy: -136.709230 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -487.573578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.573578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.607194 (E_RNA) where: Base-Base interactions energy: -366.970 where: short stacking energy: -137.545 Base-Backbone interact. energy: -0.039 local terms energy: -122.597944 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 2.034 (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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -611.337424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337424 (E_RNA) where: Base-Base interactions energy: -449.890 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.000 local terms energy: -161.446561 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -603.809341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.809341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.274960 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.042 local terms energy: -164.093213 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.047 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: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -596.576769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870698 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.000 local terms energy: -159.981674 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.343 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: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -592.881944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068746 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.240 local terms energy: -156.809014 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.858 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: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -585.532417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796657 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.289 local terms energy: -157.253136 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -570.708061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970620 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.002 local terms energy: -152.835386 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -576.452954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593110 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.002 local terms energy: -154.056684 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -563.390873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984881 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.002 local terms energy: -148.988398 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -506.117468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.117468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.751030 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -139.418 Base-Backbone interact. energy: 3.346 local terms energy: -134.173469 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -42.625 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: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -494.925598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.925598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576394 (E_RNA) where: Base-Base interactions energy: -363.208 where: short stacking energy: -140.009 Base-Backbone interact. energy: -0.141 local terms energy: -133.226908 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 1.651 (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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -610.514954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.514954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.847013 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.289 local terms energy: -168.902999 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -602.182173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.182173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277247 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.001 local terms energy: -164.479737 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -589.024393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240605 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.002 local terms energy: -148.067769 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -593.616419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.616419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.860484 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.002 local terms energy: -160.563047 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -49.638 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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -574.174560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.174560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358606 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.001 local terms energy: -149.234078 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.531 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: 90 Temperature: 1.150000 Total energy: -574.134107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392047 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.000 local terms energy: -152.625065 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.225 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: 90 Temperature: 1.200000 Total energy: -567.894065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.894065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.457524 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.037 local terms energy: -142.704067 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -559.948384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.948384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.881011 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.002 local terms energy: -160.921327 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.418 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -533.730673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978896 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.143 local terms energy: -132.704099 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -493.400506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.400506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.770543 (E_RNA) where: Base-Base interactions energy: -376.841 where: short stacking energy: -140.657 Base-Backbone interact. energy: 0.153 local terms energy: -118.081989 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -616.722183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.722183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.953969 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.173 local terms energy: -171.978881 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -605.697966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.697966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883445 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.000 local terms energy: -166.689763 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -586.329483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.329483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434132 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.006 local terms energy: -153.428812 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -588.766049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.766049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.940149 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.280 local terms energy: -151.744950 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.989 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -581.380996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533189 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.001 local terms energy: -145.482213 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -568.743948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.743948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915676 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.002 local terms energy: -145.614924 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -576.400630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574385 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.122 local terms energy: -151.649907 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.718 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -525.546914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.546914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.382820 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -147.445 Base-Backbone interact. energy: 0.295 local terms energy: -132.849535 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.506 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -553.116157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.221281 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -150.398 Base-Backbone interact. energy: -0.005 local terms energy: -149.090376 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -48.580 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -495.328845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.328845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.733932 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.115 local terms energy: -128.918542 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -606.765639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.765639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.102841 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.003 local terms energy: -167.470859 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -608.623992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.623992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.745863 (E_RNA) where: Base-Base interactions energy: -450.137 where: short stacking energy: -178.716 Base-Backbone interact. energy: -0.001 local terms energy: -158.608253 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.785 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -594.255305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.255305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520358 (E_RNA) where: Base-Base interactions energy: -430.264 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.002 local terms energy: -164.367615 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -579.736935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835675 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.008 local terms energy: -151.414584 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -573.300112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670409 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.019 local terms energy: -150.495906 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -578.606401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.810435 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.239 local terms energy: -153.740989 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -574.441888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.716708 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -149.843183 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -515.592592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.592592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.006591 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -141.905 Base-Backbone interact. energy: 1.180 local terms energy: -133.103698 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -42.540 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: 92 Temperature: 1.300000 Total energy: -504.653423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.653423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.178874 (E_RNA) where: Base-Base interactions energy: -373.601 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.008 local terms energy: -134.570045 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -545.875403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504886 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.001 local terms energy: -138.257776 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -46.834 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -616.757611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.757611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830055 (E_RNA) where: Base-Base interactions energy: -449.764 where: short stacking energy: -176.772 Base-Backbone interact. energy: -0.001 local terms energy: -167.064344 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -594.104274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669018 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.002 local terms energy: -163.279537 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.284 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -605.149508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437992 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.002 local terms energy: -165.965611 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -586.629337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042107 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.083 local terms energy: -161.971325 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -576.765010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859400 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.007 local terms energy: -150.322372 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -566.031390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627155 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.001 local terms energy: -145.276550 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -564.627006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.627006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112722 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.011 local terms energy: -151.156207 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -512.933852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.933852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.564722 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -141.029 Base-Backbone interact. energy: 0.182 local terms energy: -129.512889 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -523.355485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.355485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.192328 (E_RNA) where: Base-Base interactions energy: -390.087 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.594 local terms energy: -133.511047 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -41.763 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: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -543.825159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.977412 (E_RNA) where: Base-Base interactions energy: -407.440 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.793 local terms energy: -135.744351 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -46.312 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -615.581545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.581545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.746232 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -175.407 Base-Backbone interact. energy: -0.001 local terms energy: -174.603800 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -52.216 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -608.305384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.305384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702272 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -177.583 Base-Backbone interact. energy: -0.002 local terms energy: -162.995152 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -592.502541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799297 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.430610 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -51.496 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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -585.811418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187046 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.221 local terms energy: -156.245536 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -584.055838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684700 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.623 local terms energy: -161.536551 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -45.988 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -578.639337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.639337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894260 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.002 local terms energy: -154.489966 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -48.972 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -563.645944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875640 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.042 local terms energy: -138.218450 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -50.422 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -494.560802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.560802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.017084 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -138.650 Base-Backbone interact. energy: -0.007 local terms energy: -116.454962 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -556.187314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.435209 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.168 local terms energy: -137.680081 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -509.144767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.144767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.662702 (E_RNA) where: Base-Base interactions energy: -377.643 where: short stacking energy: -137.419 Base-Backbone interact. energy: 4.331 local terms energy: -136.350998 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -612.472843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.472843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.638423 (E_RNA) where: Base-Base interactions energy: -441.361 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.321 local terms energy: -170.956149 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -53.261 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -604.896520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.896520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966813 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.003 local terms energy: -169.953338 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -600.581141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729227 (E_RNA) where: Base-Base interactions energy: -439.616 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.048 local terms energy: -161.065813 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -577.684999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726909 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.064 local terms energy: -140.595171 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -45.958 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -575.736408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.736408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076290 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.002 local terms energy: -156.291108 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -564.145860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.145860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.323864 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.003 local terms energy: -150.719364 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -575.539078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611007 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.003 local terms energy: -149.057906 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -556.108452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511898 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.005 local terms energy: -132.290337 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -47.888 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: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -497.261596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.261596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.713468 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -142.968 Base-Backbone interact. energy: 0.083 local terms energy: -124.011033 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -491.896929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.896929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.418074 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -135.498 Base-Backbone interact. energy: -0.744 local terms energy: -121.415205 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 1.521 (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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -621.557929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.557929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.616886 (E_RNA) where: Base-Base interactions energy: -451.231 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.001 local terms energy: -170.385535 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -604.115216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.115216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.420211 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.000 local terms energy: -165.133018 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -600.303046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392737 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.280 local terms energy: -161.734423 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -592.271877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437488 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.000 local terms energy: -157.947018 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.143 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -579.703134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.959497 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.001 local terms energy: -151.256687 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -573.394625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583320 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.004 local terms energy: -141.942438 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -51.510 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -569.346177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.848701 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.001 local terms energy: -149.493360 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.335 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -569.361752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.361752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567306 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.001 local terms energy: -155.295541 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.403 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -504.761049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.761049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.408197 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -141.243 Base-Backbone interact. energy: 0.229 local terms energy: -128.881988 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -38.523 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -478.419367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.419367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.239626 (E_RNA) where: Base-Base interactions energy: -354.738 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.017 local terms energy: -125.484216 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -612.264121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.264121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435580 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -176.918 Base-Backbone interact. energy: -0.001 local terms energy: -164.202167 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.171 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: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -598.369075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.369075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001100 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.001 local terms energy: -158.360200 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.394 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: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -595.624212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.624212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.802144 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.001 local terms energy: -150.719517 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.171 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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -593.429970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947944 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.043 local terms energy: -160.960121 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -47.251 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -582.032787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370756 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.001 local terms energy: -146.515981 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -573.294926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440131 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.589 local terms energy: -150.270908 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -51.976 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: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -573.720358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.720358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082915 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.003 local terms energy: -149.136418 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.594 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -565.146069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617289 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.587 local terms energy: -152.362593 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -489.264523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.552430 (E_RNA) where: Base-Base interactions energy: -358.673 where: short stacking energy: -132.819 Base-Backbone interact. energy: -0.556 local terms energy: -131.323466 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -40.733 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -488.909598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.909598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.636658 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -131.247 Base-Backbone interact. energy: 0.047 local terms energy: -135.352860 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -611.360242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.360242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.776075 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.125 local terms energy: -173.738156 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.620 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -608.925224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.925224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.205827 (E_RNA) where: Base-Base interactions energy: -444.743 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.001 local terms energy: -164.462062 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -596.226814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.549484 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.004 local terms energy: -166.082838 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -592.405514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523768 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.003 local terms energy: -157.582815 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -573.779360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129114 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.002 local terms energy: -153.588609 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.350 (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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -573.298989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.472317 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.012 local terms energy: -150.266948 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -569.133567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.133567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361143 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.246 local terms energy: -150.739882 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -49.575 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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -565.173624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.173624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758591 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.293 local terms energy: -156.350839 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.605 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -487.761416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.761416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.496540 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -128.813 Base-Backbone interact. energy: -0.012 local terms energy: -141.521987 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -487.994966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.994966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.566623 (E_RNA) where: Base-Base interactions energy: -357.425 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.448 local terms energy: -133.693931 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -604.345321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.345321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.553945 (E_RNA) where: Base-Base interactions energy: -446.234 where: short stacking energy: -174.303 Base-Backbone interact. energy: -0.001 local terms energy: -158.318972 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -47.280 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -593.219529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398403 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.003 local terms energy: -156.818824 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -585.228456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426214 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.002 local terms energy: -150.073453 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -589.252381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.252381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865160 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.000 local terms energy: -160.763992 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -593.717231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964276 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.001 local terms energy: -159.398164 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -594.878146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.093072 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.001 local terms energy: -158.967487 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.726 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -564.449339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890210 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.002 local terms energy: -151.080031 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -510.474078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.474078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.191549 (E_RNA) where: Base-Base interactions energy: -378.233 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.022 local terms energy: -134.936590 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -560.642108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953053 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.002 local terms energy: -141.952905 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -50.735 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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -490.049499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.049499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.197145 (E_RNA) where: Base-Base interactions energy: -357.860 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.016 local terms energy: -133.320745 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -36.917 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -615.497976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.497976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.915795 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.122 local terms energy: -173.887204 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -603.490414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.901402 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.002 local terms energy: -162.878447 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.010 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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -593.805818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107169 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.001 local terms energy: -153.820213 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -590.537048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.537048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.578893 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.165 local terms energy: -161.737488 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.407 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -592.177187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602103 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.007 local terms energy: -157.719756 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -569.551433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.551433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882304 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.002 local terms energy: -142.686587 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -575.256771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664437 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.001 local terms energy: -153.456223 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -492.922650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.922650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.718230 (E_RNA) where: Base-Base interactions energy: -361.517 where: short stacking energy: -140.559 Base-Backbone interact. energy: 0.746 local terms energy: -135.946816 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -550.157912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.623666 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.000 local terms energy: -143.022060 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -476.683219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.683219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.879369 (E_RNA) where: Base-Base interactions energy: -359.832 where: short stacking energy: -134.370 Base-Backbone interact. energy: -0.061 local terms energy: -120.985750 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -602.571174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.571174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663539 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.001 local terms energy: -159.576911 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.915 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -598.252701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.252701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571323 (E_RNA) where: Base-Base interactions energy: -443.562 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.001 local terms energy: -155.197354 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -600.762051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.894551 (E_RNA) where: Base-Base interactions energy: -445.745 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.001 local terms energy: -155.149136 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -593.550176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.550176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.087050 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -176.132 Base-Backbone interact. energy: -0.165 local terms energy: -154.965072 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -51.154 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -584.632126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.060460 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.002 local terms energy: -154.410061 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -570.719837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835362 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.011 local terms energy: -149.598528 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -550.989575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.989575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.406078 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -157.228 Base-Backbone interact. energy: 0.006 local terms energy: -133.437542 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -47.070 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -550.131847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.587016 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.003 local terms energy: -140.027474 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -482.257278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.041727 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -134.909 Base-Backbone interact. energy: 0.860 local terms energy: -113.105871 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -36.319 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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -479.447317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.447317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.290713 (E_RNA) where: Base-Base interactions energy: -355.961 where: short stacking energy: -134.582 Base-Backbone interact. energy: 0.328 local terms energy: -124.657776 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -601.956489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.956489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.218490 (E_RNA) where: Base-Base interactions energy: -440.044 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.042 local terms energy: -162.132914 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -600.884695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.884695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189410 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.000 local terms energy: -167.539415 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.651 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -600.604241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.894602 (E_RNA) where: Base-Base interactions energy: -445.137 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.001 local terms energy: -155.757142 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -596.376278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857429 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.016 local terms energy: -156.918020 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -582.915562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230485 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.575 local terms energy: -155.887763 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.204 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -565.280967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.280967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380444 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.007 local terms energy: -140.354904 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -561.857092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129612 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.131 local terms energy: -147.220552 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -548.311839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.629011 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.199 local terms energy: -138.245047 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -48.455 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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -493.762690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.762690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227737 (E_RNA) where: Base-Base interactions energy: -368.697 where: short stacking energy: -142.463 Base-Backbone interact. energy: -1.048 local terms energy: -127.482565 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -473.992395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.992395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.235138 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.444 local terms energy: -125.437310 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -607.399523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.399523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.603040 (E_RNA) where: Base-Base interactions energy: -440.277 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.002 local terms energy: -167.323526 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -596.851488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318008 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.001 local terms energy: -165.306008 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -50.368 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -601.115361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.115361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234312 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.290 local terms energy: -153.682482 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -579.402344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611040 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.001 local terms energy: -156.813482 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.334 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -577.638268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915445 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.413 local terms energy: -154.734268 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.660 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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -582.229686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.749944 (E_RNA) where: Base-Base interactions energy: -434.717 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.004 local terms energy: -149.543832 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -560.317218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.489543 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.009 local terms energy: -136.889067 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -46.768 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: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -508.679726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.679726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.165785 (E_RNA) where: Base-Base interactions energy: -375.518 where: short stacking energy: -145.023 Base-Backbone interact. energy: -0.762 local terms energy: -134.885227 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -541.602587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.602587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.082332 (E_RNA) where: Base-Base interactions energy: -408.443 where: short stacking energy: -151.338 Base-Backbone interact. energy: 0.026 local terms energy: -133.665141 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -47.360 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: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -481.056242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.056242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.250272 (E_RNA) where: Base-Base interactions energy: -354.438 where: short stacking energy: -131.309 Base-Backbone interact. energy: 1.175 local terms energy: -129.987324 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.862 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -605.112355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.112355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932889 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.142 local terms energy: -167.427451 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.552 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -597.663029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.663029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.893094 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.004 local terms energy: -159.445675 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.723647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079061 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.000 local terms energy: -164.313395 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -586.391497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720690 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.983929 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.317 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: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -584.062271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496441 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.009 local terms energy: -148.474314 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.774 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -575.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241682 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.282 local terms energy: -147.379042 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -563.383903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.383903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555704 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -158.255 Base-Backbone interact. energy: 2.191 local terms energy: -152.678198 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.473 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -492.368109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.368109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.478332 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.014 local terms energy: -127.948859 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 2.110 (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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -544.401677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.401677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605118 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.239 local terms energy: -132.772670 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -476.605949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.605949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.267450 (E_RNA) where: Base-Base interactions energy: -364.314 where: short stacking energy: -139.080 Base-Backbone interact. energy: -0.090 local terms energy: -114.863498 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -605.263632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.263632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.436982 (E_RNA) where: Base-Base interactions energy: -448.391 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.163 local terms energy: -156.883408 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.766 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -601.524223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.599998 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.002 local terms energy: -161.895979 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.848 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -590.745387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.745387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951678 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.008 local terms energy: -156.000702 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -586.804029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123043 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.002 local terms energy: -147.855234 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -573.383293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.383293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607658 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.003 local terms energy: -142.440558 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -46.237 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -567.313843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.583304 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.023 local terms energy: -143.651835 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -564.863181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.883075 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.005 local terms energy: -145.673691 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -559.034424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.313673 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.001 local terms energy: -145.426105 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -489.751442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.751442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.195704 (E_RNA) where: Base-Base interactions energy: -365.579 where: short stacking energy: -134.652 Base-Backbone interact. energy: 1.333 local terms energy: -126.949156 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -449.082851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.082851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.161070 (E_RNA) where: Base-Base interactions energy: -345.962 where: short stacking energy: -120.776 Base-Backbone interact. energy: 1.511 local terms energy: -105.710024 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -609.228828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.228828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.867369 (E_RNA) where: Base-Base interactions energy: -446.275 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.001 local terms energy: -163.629726 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -596.880675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.880675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473230 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.007 local terms energy: -159.093141 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.183 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -589.689407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772592 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.001 local terms energy: -152.753171 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.042 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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -582.180216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.658766 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.042 local terms energy: -157.474102 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.582 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: 106 Temperature: 1.100000 Total energy: -585.903145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063663 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.001 local terms energy: -154.642790 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -556.880481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327057 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.443 local terms energy: -150.229011 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -572.171333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.171333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640507 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.188 local terms energy: -146.362490 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -564.370079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.370079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749665 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.063 local terms energy: -139.959556 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -457.262613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.262613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.667878 (E_RNA) where: Base-Base interactions energy: -339.263 where: short stacking energy: -125.195 Base-Backbone interact. energy: 0.388 local terms energy: -119.792136 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -469.448243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.448243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.364025 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -130.198 Base-Backbone interact. energy: 1.219 local terms energy: -114.507727 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -616.792273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.792273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.879687 (E_RNA) where: Base-Base interactions energy: -452.538 where: short stacking energy: -180.477 Base-Backbone interact. energy: -0.002 local terms energy: -165.239282 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -599.727989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.727989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038662 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.000 local terms energy: -163.775912 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -593.143442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.570144 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.000 local terms energy: -162.429123 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.727 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -596.867687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949617 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.016 local terms energy: -161.089664 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -583.117474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.117474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.323915 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.041 local terms energy: -154.673872 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -570.381991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.700145 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.001 local terms energy: -147.685721 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.207 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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -569.777959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.777959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.071473 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.002 local terms energy: -151.796560 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -567.434943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758530 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.240 local terms energy: -151.077951 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.266 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -476.646093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.646093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.200840 (E_RNA) where: Base-Base interactions energy: -356.437 where: short stacking energy: -132.378 Base-Backbone interact. energy: -0.027 local terms energy: -121.736373 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -496.265231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.265231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284971 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.617 local terms energy: -124.405983 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -606.330439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524962 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.000 local terms energy: -160.133924 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -614.670201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.670201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.815769 (E_RNA) where: Base-Base interactions energy: -439.887 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.001 local terms energy: -175.314068 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -598.826863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.957592 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.003 local terms energy: -158.587296 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.147 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -578.270738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773949 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.051 local terms energy: -156.896996 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -584.862960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.862960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287554 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.046 local terms energy: -154.533698 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -571.935610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.935610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219692 (E_RNA) where: Base-Base interactions energy: -431.853 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.006 local terms energy: -140.360718 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -561.384159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.384159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811049 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.211 local terms energy: -133.335671 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -49.743 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -552.591320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.823089 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.002 local terms energy: -146.652214 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -495.840982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.840982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.607265 (E_RNA) where: Base-Base interactions energy: -361.600 where: short stacking energy: -137.120 Base-Backbone interact. energy: -0.055 local terms energy: -135.951880 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -37.670 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: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -476.614051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.614051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.649150 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -138.380 Base-Backbone interact. energy: 0.216 local terms energy: -122.700852 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -606.641609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.641609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.943829 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.002 local terms energy: -159.197643 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.854201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.087093 (E_RNA) where: Base-Base interactions energy: -446.356 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.630 local terms energy: -158.297284 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.233 (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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -595.427338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529441 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.003 local terms energy: -162.644184 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -579.862244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.862244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139211 (E_RNA) where: Base-Base interactions energy: -434.028 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.001 local terms energy: -146.508327 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -589.616193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966764 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.005 local terms energy: -155.911247 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -575.257170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.638827 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.001 local terms energy: -149.115317 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -548.107420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.107420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.939648 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.001 local terms energy: -135.963023 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -560.162216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.162216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.485277 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.015 local terms energy: -142.181156 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -50.710 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -473.649025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.649025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493161 (E_RNA) where: Base-Base interactions energy: -357.240 where: short stacking energy: -126.291 Base-Backbone interact. energy: -0.899 local terms energy: -118.353999 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 2.844 (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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -486.005709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.005709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.363094 (E_RNA) where: Base-Base interactions energy: -368.068 where: short stacking energy: -133.407 Base-Backbone interact. energy: -0.023 local terms energy: -120.272451 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -609.298848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.298848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382002 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.001 local terms energy: -166.535739 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -606.351838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.596180 (E_RNA) where: Base-Base interactions energy: -446.523 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.935118 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -594.677444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.677444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.850384 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.002 local terms energy: -157.064805 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -578.931224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.931224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332801 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.001 local terms energy: -150.690745 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -588.962836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254187 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.001 local terms energy: -154.562305 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -581.006088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292505 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.001 local terms energy: -145.487116 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -562.303202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.303202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544208 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.445 local terms energy: -140.804037 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -46.217 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -564.541705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.541705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850366 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.124 local terms energy: -143.080435 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -479.307860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.294252 (E_RNA) where: Base-Base interactions energy: -356.873 where: short stacking energy: -129.422 Base-Backbone interact. energy: -1.705 local terms energy: -121.716022 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -472.290292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.290292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.620555 (E_RNA) where: Base-Base interactions energy: -360.775 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.283 local terms energy: -117.562339 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 6.330 (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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -596.123367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.169687 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.305 local terms energy: -164.309331 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -594.501489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.501489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587721 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.008 local terms energy: -167.673716 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -594.562009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.562009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.918441 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.001 local terms energy: -160.362039 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -590.135658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292313 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.001 local terms energy: -145.467827 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -50.343 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -570.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250921 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.042 local terms energy: -150.019561 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -47.732 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -578.635088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.635088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.778655 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.122 local terms energy: -158.243965 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.397 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -562.836456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.207633 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.316 local terms energy: -147.420952 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.220 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -565.726889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.726889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181815 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.163 local terms energy: -148.169351 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -498.481325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.481325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386928 (E_RNA) where: Base-Base interactions energy: -370.383 where: short stacking energy: -144.350 Base-Backbone interact. energy: -1.231 local terms energy: -128.773633 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -513.327720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.327720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.072022 (E_RNA) where: Base-Base interactions energy: -378.705 where: short stacking energy: -141.702 Base-Backbone interact. energy: 1.617 local terms energy: -136.983981 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -607.349095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.349095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.350816 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.156 local terms energy: -167.488954 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -588.394281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.518528 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.002 local terms energy: -152.790961 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -602.695437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.695437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903793 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.244 local terms energy: -165.191628 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.716 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -589.354549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.354549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476757 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.001 local terms energy: -150.043849 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -582.649427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791494 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.212 local terms energy: -154.988470 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -47.433 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -581.842105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577864 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.001 local terms energy: -149.635896 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -557.881734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.881734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210167 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.276 local terms energy: -127.764470 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -570.549211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.549211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351976 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.164 local terms energy: -158.309190 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -507.557708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.557708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930991 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -135.101 Base-Backbone interact. energy: 4.944 local terms energy: -131.247411 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -527.605868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.605868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.491829 (E_RNA) where: Base-Base interactions energy: -382.962 where: short stacking energy: -147.983 Base-Backbone interact. energy: 0.285 local terms energy: -145.815363 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.153155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.169062 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.004 local terms energy: -168.314410 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.016 (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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -606.008705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.459958 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.000 local terms energy: -169.269184 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -594.453990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879711 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.044 local terms energy: -171.011938 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -590.296998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.296998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493910 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.291 local terms energy: -157.236916 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -580.632950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.632950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.860660 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -149.174580 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -574.701786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931243 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.202 local terms energy: -147.749958 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -571.589233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748894 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.000 local terms energy: -151.769160 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -521.445129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.445129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.838027 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.536 local terms energy: -144.609891 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -550.165290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.533323 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.003 local terms energy: -141.447390 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -522.975882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.975882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.466241 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.135 local terms energy: -130.446832 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -42.327 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -606.129082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.129082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.321691 (E_RNA) where: Base-Base interactions energy: -442.792 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.011 local terms energy: -163.518343 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -597.951284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501978 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.002 local terms energy: -161.521814 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -595.003601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.003601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540294 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.212 local terms energy: -163.762092 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -587.403470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592993 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.156 local terms energy: -155.915714 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -585.281406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.062442 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.412 local terms energy: -150.823261 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.341 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -578.555502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720115 (E_RNA) where: Base-Base interactions energy: -431.484 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.008 local terms energy: -147.228812 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.770 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -575.521464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.521464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633250 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.001 local terms energy: -149.628618 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -524.770489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.770489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.424090 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.073 local terms energy: -140.308753 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -545.583965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.583965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.148187 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.060 local terms energy: -143.145164 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -536.727660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.727660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461744 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.151 local terms energy: -127.626549 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -609.717139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.717139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.872964 (E_RNA) where: Base-Base interactions energy: -441.901 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.609 local terms energy: -167.363216 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -47.888 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: 115 Temperature: 0.950000 Total energy: -600.764685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.764685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277982 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.240 local terms energy: -158.677578 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -594.251122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.251122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552742 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -156.016843 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -593.937192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.937192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018803 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.001 local terms energy: -155.736191 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -584.810330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977308 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.001 local terms energy: -147.972899 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.254 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: 115 Temperature: 1.150000 Total energy: -572.726885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.726885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405824 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.002 local terms energy: -153.277396 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -570.500102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.500102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957270 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.127 local terms energy: -154.149478 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.893 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -555.032327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.410047 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.282 local terms energy: -141.906294 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -506.279491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.279491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.488358 (E_RNA) where: Base-Base interactions energy: -378.529 where: short stacking energy: -143.281 Base-Backbone interact. energy: 2.282 local terms energy: -130.241611 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -541.839521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.839521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.724373 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.584 local terms energy: -133.347554 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.158637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.158637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.273120 (E_RNA) where: Base-Base interactions energy: -447.809 where: short stacking energy: -175.194 Base-Backbone interact. energy: -0.002 local terms energy: -159.461501 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.496 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -605.821756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.821756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151796 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.001 local terms energy: -162.802630 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.039 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -596.746029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954911 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.042 local terms energy: -165.264386 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -49.743 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -588.616371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.005902 (E_RNA) where: Base-Base interactions energy: -421.078 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -167.927297 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -583.366274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.366274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622562 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -164.820 Base-Backbone interact. energy: 0.766 local terms energy: -152.327565 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -47.778 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: 116 Temperature: 1.150000 Total energy: -564.552032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068890 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.010 local terms energy: -144.049071 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -46.642 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -566.961924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133142 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -151.781560 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -573.413982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917939 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.280 local terms energy: -154.398798 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -563.865996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337938 (E_RNA) where: Base-Base interactions energy: -414.840 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.000 local terms energy: -149.497534 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -485.051583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.432495 (E_RNA) where: Base-Base interactions energy: -358.607 where: short stacking energy: -138.214 Base-Backbone interact. energy: -0.519 local terms energy: -129.836719 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -613.766470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.766470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.820123 (E_RNA) where: Base-Base interactions energy: -445.229 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.003 local terms energy: -168.587795 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.109 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -606.631065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.631065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730126 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.002 local terms energy: -162.726529 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -598.413911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526854 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.001 local terms energy: -157.551286 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.545 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -598.604305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.604305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.791602 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.469 local terms energy: -159.707216 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.241 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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -590.576648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.576648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.914140 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.159 local terms energy: -150.566494 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.686 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -570.177602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.537047 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.003 local terms energy: -147.640954 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.112 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: 117 Temperature: 1.200000 Total energy: -574.517022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761720 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.000 local terms energy: -151.255245 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -559.090135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.436208 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.001 local terms energy: -143.004704 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -46.272 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -556.505155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.505155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823488 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.241 local terms energy: -148.181895 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.521 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: 117 Temperature: 1.350000 Total energy: -488.879189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.879189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.975144 (E_RNA) where: Base-Base interactions energy: -365.980 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.226 local terms energy: -123.875571 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -602.915694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.915694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.199649 (E_RNA) where: Base-Base interactions energy: -444.608 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.005 local terms energy: -158.586956 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -604.646224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.646224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800002 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.034 local terms energy: -160.058703 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -600.120280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180049 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.002 local terms energy: -165.161107 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -50.715 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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -587.642950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.642950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069558 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.001 local terms energy: -155.631176 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.732 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -580.798419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.079977 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.006 local terms energy: -151.659792 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -575.707779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.707779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017240 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.001 local terms energy: -151.750176 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -578.799209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.056226 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.001 local terms energy: -149.503989 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -564.270174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.270174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983595 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.018 local terms energy: -154.813883 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -567.428543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.428543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656007 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.001 local terms energy: -147.660655 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -483.356879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.356879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.554682 (E_RNA) where: Base-Base interactions energy: -368.478 where: short stacking energy: -135.208 Base-Backbone interact. energy: 2.001 local terms energy: -123.129487 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -604.463730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.463730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.861768 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.000 local terms energy: -163.896712 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -48.560 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -606.532944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169127 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.001 local terms energy: -163.808375 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -601.099693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320575 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -167.135228 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.526 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: 119 Temperature: 1.050000 Total energy: -595.222236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254615 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.001 local terms energy: -159.161776 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -584.007440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087629 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.001 local terms energy: -147.817978 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -571.632502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.959109 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.083332 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -562.600812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.600812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117374 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.010 local terms energy: -146.860431 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -569.037271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355960 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.001 local terms energy: -143.722538 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -560.970613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.970613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.297933 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.002 local terms energy: -149.374997 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -487.706098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.706098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.552474 (E_RNA) where: Base-Base interactions energy: -351.907 where: short stacking energy: -129.322 Base-Backbone interact. energy: -1.030 local terms energy: -137.798045 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -604.094635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426433 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.004 local terms energy: -162.342894 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.586064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.586064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.046090 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.002 local terms energy: -160.410016 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.747 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -585.844542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.844542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434778 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.045 local terms energy: -155.134556 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -592.228264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373253 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.001 local terms energy: -156.509800 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -578.813785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.813785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018514 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.001 local terms energy: -154.257635 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.009 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -577.915041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.004667 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -147.770503 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -49.960 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -568.130873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.223941 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.009 local terms energy: -150.041318 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -547.881992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.881992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.954048 (E_RNA) where: Base-Base interactions energy: -400.693 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.011 local terms energy: -147.250921 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -47.941 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: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -569.146661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324020 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.001 local terms energy: -149.968679 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.468 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -484.569359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.569359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.242749 (E_RNA) where: Base-Base interactions energy: -358.936 where: short stacking energy: -138.301 Base-Backbone interact. energy: 1.505 local terms energy: -128.811086 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.673 (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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -602.014590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179545 (E_RNA) where: Base-Base interactions energy: -446.814 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.413 local terms energy: -154.953217 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -47.051 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -600.338312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.338312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.563199 (E_RNA) where: Base-Base interactions energy: -444.362 where: short stacking energy: -176.972 Base-Backbone interact. energy: -0.001 local terms energy: -156.200028 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -52.534 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -596.393878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.433231 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.000 local terms energy: -161.317363 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.302 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: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -587.864584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.123922 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.002 local terms energy: -146.426111 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -580.567886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.567886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932999 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.002 local terms energy: -154.924312 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -49.131 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -575.074313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.283712 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.075 local terms energy: -148.015834 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -569.435265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.435265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646275 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.002 local terms energy: -139.522148 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -576.572994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773524 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -152.883883 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -49.918 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: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -547.647487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375437 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.003 local terms energy: -134.376507 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -46.002 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -481.456935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.456935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.441307 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -137.105 Base-Backbone interact. energy: 2.407 local terms energy: -114.726329 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -607.345774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521313 (E_RNA) where: Base-Base interactions energy: -439.637 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.003 local terms energy: -167.882148 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -606.337693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.337693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595067 (E_RNA) where: Base-Base interactions energy: -445.716 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.002 local terms energy: -160.950438 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -599.609518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.609518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937858 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.000 local terms energy: -164.279839 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -592.863881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275816 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.001 local terms energy: -155.611267 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -583.971355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178076 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.004 local terms energy: -146.241848 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -573.534276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.752201 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.001 local terms energy: -152.338937 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -568.991656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243276 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.002 local terms energy: -155.893672 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -574.672685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160485 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.001 local terms energy: -147.124581 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -552.041667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.041667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495375 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.290 local terms energy: -139.353767 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -47.821 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -499.565873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.565873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.709854 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -141.855 Base-Backbone interact. energy: 1.405 local terms energy: -117.181488 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -608.373367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.650777 (E_RNA) where: Base-Base interactions energy: -450.001 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.648960 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -603.503584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911233 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.001 local terms energy: -161.917677 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.258 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -588.835759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342727 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.000 local terms energy: -158.047994 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -587.245723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.245723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321542 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.157 local terms energy: -152.592467 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.813 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -585.936829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.936829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114004 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.002 local terms energy: -150.293104 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -577.646151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.646151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916238 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.126 local terms energy: -151.611081 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -47.873 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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -570.839519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.341827 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -152.521 Base-Backbone interact. energy: 0.003 local terms energy: -152.435030 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.387 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: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -566.490258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.490258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642845 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.001 local terms energy: -148.923198 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.593 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -553.763693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.763693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132661 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.286 local terms energy: -144.451796 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -481.701040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.701040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.055085 (E_RNA) where: Base-Base interactions energy: -355.168 where: short stacking energy: -131.743 Base-Backbone interact. energy: 0.714 local terms energy: -128.601501 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.414006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.414006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.522092 (E_RNA) where: Base-Base interactions energy: -443.853 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.001 local terms energy: -165.668081 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -602.812795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.812795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.043369 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.576 local terms energy: -167.065585 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.514 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -592.067924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.067924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138617 (E_RNA) where: Base-Base interactions energy: -429.321 where: short stacking energy: -159.861 Base-Backbone interact. energy: 0.120 local terms energy: -162.937074 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -590.646030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779812 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.001 local terms energy: -160.457018 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.813 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -587.704577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828734 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.002 local terms energy: -159.443400 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -583.385497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.934278 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.001 local terms energy: -160.699876 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -555.864202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.864202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188479 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.004 local terms energy: -138.602511 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -562.698116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.698116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208137 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.000 local terms energy: -140.557741 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.944 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: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -542.011187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.011187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.716205 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.002 local terms energy: -138.021597 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -462.489113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.489113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.122509 (E_RNA) where: Base-Base interactions energy: -345.327 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.196 local terms energy: -122.599424 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -611.269639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.269639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.638394 (E_RNA) where: Base-Base interactions energy: -457.822 where: short stacking energy: -179.175 Base-Backbone interact. energy: -0.001 local terms energy: -153.815659 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -596.259442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505216 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.001 local terms energy: -159.910740 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -594.887350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924895 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.012 local terms energy: -167.403715 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.439 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -599.003908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.281499 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.239 local terms energy: -156.489297 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -576.331827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617504 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.042 local terms energy: -153.019799 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.397 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -578.152890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275234 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.000 local terms energy: -153.090892 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -568.030214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273705 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.042 local terms energy: -141.630966 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -548.860976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.507356 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.001 local terms energy: -125.128456 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -555.706317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859307 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.290 local terms energy: -156.560467 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -449.137958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.137958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.940236 (E_RNA) where: Base-Base interactions energy: -350.488 where: short stacking energy: -133.348 Base-Backbone interact. energy: -0.323 local terms energy: -101.129662 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 2.802 (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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -614.061489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.061489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.258408 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.001 local terms energy: -171.379590 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -603.316391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617990 (E_RNA) where: Base-Base interactions energy: -449.588 where: short stacking energy: -177.666 Base-Backbone interact. energy: -0.002 local terms energy: -154.028414 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -604.294491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.534778 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.002 local terms energy: -159.212899 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -592.580410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.580410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805950 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.001 local terms energy: -155.713287 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -575.780960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226578 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.001 local terms energy: -149.270374 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -583.332168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467459 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.122 local terms energy: -149.561961 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -551.086395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.582289 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.001 local terms energy: -133.492387 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -566.509985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849063 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.128 local terms energy: -145.863317 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -563.425699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.032915 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.001 local terms energy: -143.835760 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -472.289835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.289835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937162 (E_RNA) where: Base-Base interactions energy: -351.167 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.232 local terms energy: -122.538130 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -609.687349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.741437 (E_RNA) where: Base-Base interactions energy: -447.869 where: short stacking energy: -174.792 Base-Backbone interact. energy: -0.003 local terms energy: -161.969826 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -607.227376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.227376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.344791 (E_RNA) where: Base-Base interactions energy: -444.717 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.000 local terms energy: -162.627134 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -601.999655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.999655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398293 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.000 local terms energy: -161.998249 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -580.483385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924851 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.201 local terms energy: -157.199742 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.840 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: 127 Temperature: 1.100000 Total energy: -599.279916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.279916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537572 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.002 local terms energy: -160.996024 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -51.199 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -572.307552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.307552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821735 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.001 local terms energy: -155.581586 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.917 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -568.690922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917434 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.002 local terms energy: -136.844905 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -47.734 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: 127 Temperature: 1.250000 Total energy: -561.264889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446989 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.001 local terms energy: -143.893576 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.503 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: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -554.397249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.129469 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.239 local terms energy: -159.108846 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -480.967323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.967323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.722427 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.154 local terms energy: -106.366604 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -608.924654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.068128 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.126 local terms energy: -164.434920 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -601.163484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.258997 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.006 local terms energy: -171.344893 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -601.042621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.042621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424908 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.000 local terms energy: -161.225515 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -575.388205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.388205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074236 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.001 local terms energy: -150.892375 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.298 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -574.366586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.366586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.704968 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.161 local terms energy: -142.824362 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -582.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737635 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.590 local terms energy: -152.750965 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -573.765773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.173852 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.592 local terms energy: -148.829557 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -564.909975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.393098 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.011 local terms energy: -148.884573 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -555.004125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.662686 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -145.631413 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -460.870880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.870880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848876 (E_RNA) where: Base-Base interactions energy: -349.450 where: short stacking energy: -123.396 Base-Backbone interact. energy: -0.072 local terms energy: -115.327427 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -612.849138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.849138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175601 (E_RNA) where: Base-Base interactions energy: -445.956 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.044 local terms energy: -167.175022 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -607.206171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.206171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.469807 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.001 local terms energy: -162.495810 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -52.341 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -600.392800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.392800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506216 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.156 local terms energy: -159.104990 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.752 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -588.617839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.015586 (E_RNA) where: Base-Base interactions energy: -431.473 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.001 local terms energy: -157.540990 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -49.528 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -587.295215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.082823 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.001 local terms energy: -156.213653 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.682 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -577.488439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.883010 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.042 local terms energy: -158.423659 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -571.818753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012262 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.058 local terms energy: -150.663601 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -567.315722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.315722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783851 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.001 local terms energy: -149.898450 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -544.123660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.123660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482870 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.028 local terms energy: -139.416833 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -456.871772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.871772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.298736 (E_RNA) where: Base-Base interactions energy: -326.541 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.340 local terms energy: -131.418063 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.427 (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: 130 Temperature: 0.900000 Total energy: -603.328451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423739 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.000 local terms energy: -167.824794 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -601.709916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836060 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.004 local terms energy: -165.224249 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -604.294287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354971 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.156 local terms energy: -164.226159 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -592.827059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.827059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.111064 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.125 local terms energy: -158.144365 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -583.481834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590353 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.001 local terms energy: -162.321522 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.755 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -579.414002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.414002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.668262 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.001 local terms energy: -164.064433 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -568.511334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053588 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.331 local terms energy: -150.045366 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -46.287 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -552.258109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.258109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986569 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.240 local terms energy: -135.611926 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -544.437158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.451489 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.003 local terms energy: -131.848467 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.050 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -460.840427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.840427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.031286 (E_RNA) where: Base-Base interactions energy: -343.023 where: short stacking energy: -121.739 Base-Backbone interact. energy: 2.670 local terms energy: -121.999693 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.791860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.791860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.867515 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -168.055779 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -597.932688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.932688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222989 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.001 local terms energy: -161.506194 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.977 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: 131 Temperature: 1.000000 Total energy: -603.196139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.196139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.416441 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.001 local terms energy: -163.774908 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -581.929258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111375 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.043 local terms energy: -153.136090 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -46.483 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -580.379561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776608 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.004 local terms energy: -153.621612 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -47.674 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -576.751955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.751955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275626 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.150 local terms energy: -154.765677 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -576.321504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.321504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529612 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.001 local terms energy: -147.905936 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -46.868 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -550.903792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.903792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.644259 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.213 local terms energy: -131.012587 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -548.253425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.253425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.041238 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.019 local terms energy: -137.445340 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.446 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -483.491093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.491093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.980301 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -136.523 Base-Backbone interact. energy: 3.627 local terms energy: -119.314142 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -609.315588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.315588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.389756 (E_RNA) where: Base-Base interactions energy: -447.556 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.239 local terms energy: -161.594820 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -598.130818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.130818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171992 (E_RNA) where: Base-Base interactions energy: -437.918 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.015 local terms energy: -160.239617 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -593.507954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.507954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044985 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.042 local terms energy: -161.475620 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.537 (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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -584.579062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.579062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.979975 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.001 local terms energy: -155.078937 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -589.808332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183971 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.000 local terms energy: -155.698762 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.927 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: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -559.486244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.486244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925687 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.002 local terms energy: -145.811433 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -569.028851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607136 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.011 local terms energy: -151.102126 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -52.157 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -544.546850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.546850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116918 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.001 local terms energy: -129.761436 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -556.181798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.181798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.446604 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.015 local terms energy: -138.658134 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -502.665102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.665102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.582642 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -144.469 Base-Backbone interact. energy: 0.816 local terms energy: -125.731608 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -617.751223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.751223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.842313 (E_RNA) where: Base-Base interactions energy: -444.652 where: short stacking energy: -174.828 Base-Backbone interact. energy: -0.001 local terms energy: -173.189150 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.072 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -604.365375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.365375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643788 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.036 local terms energy: -165.499196 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.174 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -597.015278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.015278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225635 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.047 local terms energy: -159.764131 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.501 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -586.853907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197583 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.001 local terms energy: -168.333368 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.382 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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -587.298229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504783 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.001 local terms energy: -161.640896 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -580.904904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192721 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.042 local terms energy: -154.525410 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.627 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: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -571.906767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.906767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156426 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.004 local terms energy: -143.258782 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -547.961614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.961614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.207564 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.003 local terms energy: -140.427090 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -46.758 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -537.309262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954296 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.002 local terms energy: -129.528007 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -493.526451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.526451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.558503 (E_RNA) where: Base-Base interactions energy: -363.543 where: short stacking energy: -133.254 Base-Backbone interact. energy: 2.322 local terms energy: -133.337277 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 1.032 (S_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: 134 Temperature: 0.900000 Total energy: -605.934055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.934055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045008 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.003 local terms energy: -169.601218 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -50.467 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -610.045637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.045637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.077130 (E_RNA) where: Base-Base interactions energy: -448.175 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.001 local terms energy: -161.901716 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.003 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -594.433881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.433881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.699394 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.001 local terms energy: -156.444676 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -605.459622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.459622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549583 (E_RNA) where: Base-Base interactions energy: -447.194 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.002 local terms energy: -158.353388 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -588.715701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839183 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.001 local terms energy: -153.027814 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -577.194864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473998 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.000 local terms energy: -148.190431 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -575.146751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240879 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.007 local terms energy: -152.920234 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -562.567675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.567675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117085 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.004 local terms energy: -144.436894 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -528.817978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.817978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104197 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.008 local terms energy: -129.124442 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -44.799 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: 134 Temperature: 1.350000 Total energy: -504.632157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.632157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.999222 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.599 local terms energy: -125.821212 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -613.673868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.673868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.097663 (E_RNA) where: Base-Base interactions energy: -450.910 where: short stacking energy: -177.597 Base-Backbone interact. energy: -0.002 local terms energy: -163.185915 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -48.039 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -602.492429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.492429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.688711 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.239 local terms energy: -167.912762 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -594.887351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023260 (E_RNA) where: Base-Base interactions energy: -446.833 where: short stacking energy: -173.646 Base-Backbone interact. energy: -0.123 local terms energy: -148.067425 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -589.489486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107258 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.077 local terms energy: -155.460671 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -52.050 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: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -579.928978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214871 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.001 local terms energy: -151.267833 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -579.273150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.553587 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -151.669862 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -571.821537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084727 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.123 local terms energy: -137.271525 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -48.803 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -534.336394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.336394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793089 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.004 local terms energy: -136.870407 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -545.768793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.768793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.476723 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.000 local terms energy: -135.518236 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -496.356796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.356796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.954146 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.118 local terms energy: -120.652912 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -38.040 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: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -609.588238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.588238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.602009 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.042 local terms energy: -170.468250 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.647 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -603.013124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788486 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.122 local terms energy: -162.230647 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -603.550871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584709 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.291 local terms energy: -163.469893 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.891 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -587.438344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.438344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.707776 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.296 local terms energy: -162.620127 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -587.488649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690036 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.006 local terms energy: -159.710117 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -574.122064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265043 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.003 local terms energy: -153.739668 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -51.415 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -545.706618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.706618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.985764 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.002 local terms energy: -153.663198 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -563.384492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634060 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.008 local terms energy: -150.898756 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -550.648393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.648393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.840098 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.001 local terms energy: -127.215120 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -501.890323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.890323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.091924 (E_RNA) where: Base-Base interactions energy: -384.508 where: short stacking energy: -142.483 Base-Backbone interact. energy: 0.689 local terms energy: -118.272998 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -37.352 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -605.252177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.252177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.508553 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.002 local terms energy: -163.451515 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -607.336718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.336718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.525033 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.383261 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -51.633 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -599.499256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.883937 (E_RNA) where: Base-Base interactions energy: -439.934 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.005 local terms energy: -159.944662 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -595.237753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.547525 (E_RNA) where: Base-Base interactions energy: -440.322 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.000 local terms energy: -155.632906 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -596.551901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.964390 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.156 local terms energy: -160.307312 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -47.587 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -577.597649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.597649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202692 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.004 local terms energy: -157.225773 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -545.875783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.944060 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.249 local terms energy: -142.212940 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.726 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: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -548.651762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.651762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.205562 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.004 local terms energy: -136.244342 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -548.706609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.706609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.929599 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -151.742 Base-Backbone interact. energy: 1.035 local terms energy: -143.974234 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -525.910613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.910613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.301293 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -146.671 Base-Backbone interact. energy: 1.184 local terms energy: -140.166005 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -605.318797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.318797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699980 (E_RNA) where: Base-Base interactions energy: -442.051 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.001 local terms energy: -163.647236 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -600.673335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.673335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948128 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.002 local terms energy: -160.208243 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.663 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -585.651655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005019 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.001 local terms energy: -158.651262 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -594.215343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710579 (E_RNA) where: Base-Base interactions energy: -444.125 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.002 local terms energy: -150.584211 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.996 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: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -589.753657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.769447 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -164.203807 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.240 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -588.941462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269898 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -174.645 Base-Backbone interact. energy: 2.405 local terms energy: -155.679721 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -51.506 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: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -567.339287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.339287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459003 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.001 local terms energy: -134.103627 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -531.479056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.664111 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.007 local terms energy: -128.454819 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -517.001094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.001094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.310777 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -145.147 Base-Backbone interact. energy: 1.298 local terms energy: -136.346721 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -549.756368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368793 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.001 local terms energy: -142.348235 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.757600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.757600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950655 (E_RNA) where: Base-Base interactions energy: -444.296 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.046 local terms energy: -164.608243 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -599.092049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254937 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.045 local terms energy: -156.681781 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.105780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542881 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -162.912803 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -588.114225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.114225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.198596 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.083 local terms energy: -156.535549 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -581.018545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.170281 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.592 local terms energy: -152.929221 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -580.720720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.720720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077616 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -164.060 Base-Backbone interact. energy: 0.375 local terms energy: -162.334170 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.357 (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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -565.036566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.184512 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.240 local terms energy: -153.799180 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -536.600310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.600310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.046536 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.102 local terms energy: -129.167741 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -45.982 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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -503.698980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.698980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.898722 (E_RNA) where: Base-Base interactions energy: -379.930 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.070 local terms energy: -124.898717 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -40.720 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: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -548.551962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.551962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.756116 (E_RNA) where: Base-Base interactions energy: -401.593 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.003 local terms energy: -149.778157 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -607.106381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.106381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485659 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -172.519 Base-Backbone interact. energy: -0.002 local terms energy: -159.111705 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -601.130172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.130172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238911 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.001 local terms energy: -161.619692 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.346 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -601.057995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369133 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.130 local terms energy: -160.957916 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -51.487 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -585.591622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116681 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.002 local terms energy: -154.563921 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -602.089767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.089767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258489 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.002 local terms energy: -157.930930 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -582.293365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.293365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536890 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.031 local terms energy: -156.167856 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.714 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -561.403508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.403508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.963396 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.239 local terms energy: -138.795139 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -553.990810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583889 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.006 local terms energy: -143.856165 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -560.817456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.817456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136533 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.005 local terms energy: -152.293148 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -499.010234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.010234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.198940 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.192 local terms energy: -117.907254 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -610.133649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.133649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.384962 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.008 local terms energy: -171.115320 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -601.218980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.425179 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.294 local terms energy: -164.657281 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -594.600651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.600651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746042 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.488 local terms energy: -159.114565 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.062 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -593.007767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.037032 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.042 local terms energy: -159.498298 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -588.251617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483719 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.007 local terms energy: -155.668624 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -576.479525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.479525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.860005 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.008 local terms energy: -159.183795 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -48.000 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -565.776105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.776105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.985919 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.002 local terms energy: -151.620217 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -545.284353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.680206 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.006 local terms energy: -136.180112 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -557.894968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.894968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.038216 (E_RNA) where: Base-Base interactions energy: -411.274 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.240 local terms energy: -147.037987 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -523.918129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.918129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.450187 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -145.157 Base-Backbone interact. energy: 0.813 local terms energy: -135.999424 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -609.158765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.158765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.285132 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.001 local terms energy: -171.805264 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.924 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -612.878624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.878624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.040679 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.003 local terms energy: -170.200497 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -52.484 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: 142 Temperature: 1.000000 Total energy: -597.262123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.262123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.553239 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.002 local terms energy: -166.920615 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -51.508 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: 142 Temperature: 1.050000 Total energy: -586.314950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.314950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867975 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.632 local terms energy: -156.588843 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -584.879910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991790 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.001 local terms energy: -157.923485 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.295 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -576.216984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415775 (E_RNA) where: Base-Base interactions energy: -421.919 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.213 local terms energy: -154.284325 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -576.664482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.664482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794196 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.003 local terms energy: -147.600145 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -557.606277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.606277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.283521 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.046 local terms energy: -146.486775 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -48.757 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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -556.289588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.289588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672981 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.008 local terms energy: -139.501425 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -512.903552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.903552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.647461 (E_RNA) where: Base-Base interactions energy: -386.035 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.018 local terms energy: -127.594707 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.775326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.775326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016482 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.003 local terms energy: -163.405856 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -51.119 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.116733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.116733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.552520 (E_RNA) where: Base-Base interactions energy: -440.297 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.122 local terms energy: -163.133540 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.422 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -596.118337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584242 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.006 local terms energy: -165.735801 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -585.491664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681677 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.002 local terms energy: -162.386676 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -586.427002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866301 (E_RNA) where: Base-Base interactions energy: -436.622 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.165 local terms energy: -150.079584 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.384 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: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -572.782340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232903 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -159.963 Base-Backbone interact. energy: 1.635 local terms energy: -156.454230 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -569.445613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606768 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.000 local terms energy: -148.716298 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -47.739 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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -545.592295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.592295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911342 (E_RNA) where: Base-Base interactions energy: -409.182 where: short stacking energy: -152.514 Base-Backbone interact. energy: 0.030 local terms energy: -136.759018 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -545.307535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.307535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.716262 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.016 local terms energy: -139.928138 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -498.197394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.197394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.665354 (E_RNA) where: Base-Base interactions energy: -384.221 where: short stacking energy: -143.784 Base-Backbone interact. energy: 0.315 local terms energy: -114.759161 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -8.503 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -38.783 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: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -608.766925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.766925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.064460 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -171.925 Base-Backbone interact. energy: 2.597 local terms energy: -166.788843 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -603.693654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.693654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.972125 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.001 local terms energy: -165.044881 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -48.710 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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -593.730346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.832275 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.001 local terms energy: -155.680877 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -583.352009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787368 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.001 local terms energy: -151.056068 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -589.434153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824793 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.002 local terms energy: -157.749284 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -574.427890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.427890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732055 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.001 local terms energy: -150.286759 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.058 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -559.264112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.264112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441541 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.001 local terms energy: -137.477385 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.200 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: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -553.917183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.917183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214968 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.002 local terms energy: -130.682424 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -550.812699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627707 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.126 local terms energy: -145.203819 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -46.131 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: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -486.167226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.167226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.779481 (E_RNA) where: Base-Base interactions energy: -362.669 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.157 local terms energy: -126.953299 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -38.224 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.971652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.971652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.181315 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.014 local terms energy: -175.624888 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -604.408564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.408564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594091 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.002 local terms energy: -169.349723 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.760 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -596.001901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438339 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.001 local terms energy: -159.256005 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -591.599344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.823215 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.003 local terms energy: -156.433483 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -583.270978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.270978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545402 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.004 local terms energy: -157.461921 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -567.551041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.551041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657543 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -138.544074 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -573.841299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182778 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.281 local terms energy: -150.517427 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.272 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: 145 Temperature: 1.250000 Total energy: -554.515353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405932 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.117 local terms energy: -144.625801 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -46.397 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: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -549.899415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.645466 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.002 local terms energy: -127.312212 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -45.840 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -504.929339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.929339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.440201 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -139.838 Base-Backbone interact. energy: -0.078 local terms energy: -127.242636 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -40.457 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -603.735865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.806646 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.000 local terms energy: -161.436102 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -607.417607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.417607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.643867 (E_RNA) where: Base-Base interactions energy: -449.113 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.042 local terms energy: -158.489102 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -588.113121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346582 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -169.407 Base-Backbone interact. energy: 0.116 local terms energy: -160.244689 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -595.724695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065919 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.002 local terms energy: -159.161263 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -575.627413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288864 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.149 local terms energy: -152.852369 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -579.703429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.915423 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.042 local terms energy: -148.027449 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -562.010893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411066 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.002 local terms energy: -147.675846 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -48.447 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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -562.627867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.627867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.215192 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.123 local terms energy: -154.564797 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -501.948286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.948286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.865342 (E_RNA) where: Base-Base interactions energy: -382.510 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.386 local terms energy: -119.968758 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -528.151105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.151105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.724487 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.041 local terms energy: -130.978748 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -599.952719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199188 (E_RNA) where: Base-Base interactions energy: -447.849 where: short stacking energy: -175.973 Base-Backbone interact. energy: -0.238 local terms energy: -152.111343 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -603.233857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399708 (E_RNA) where: Base-Base interactions energy: -446.103 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.244 local terms energy: -157.053013 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.635 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -597.436488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728782 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.004 local terms energy: -156.101515 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -579.516869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.819284 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.005 local terms energy: -158.098409 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.304 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -581.658930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.658930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.514926 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.000 local terms energy: -151.546878 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -577.677213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951220 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -162.668 Base-Backbone interact. energy: 0.518 local terms energy: -146.238792 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -571.516436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.074260 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.001 local terms energy: -136.508269 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -49.754 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: 147 Temperature: 1.250000 Total energy: -527.498676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.498676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.775916 (E_RNA) where: Base-Base interactions energy: -387.374 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.049 local terms energy: -140.352726 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -562.428815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.428815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.835833 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.003 local terms energy: -151.039084 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -544.475633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674788 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.014 local terms energy: -147.554326 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -47.040 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -608.414116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.414116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.782785 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.001 local terms energy: -172.923973 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -599.141579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.141579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.518566 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.579429 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.814 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: 148 Temperature: 1.000000 Total energy: -586.355070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.355070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601649 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.085 local terms energy: -159.442396 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -587.764275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.764275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017154 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.011 local terms energy: -166.072043 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -578.304685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.752814 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.001 local terms energy: -150.181161 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -579.442397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007785 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.002 local terms energy: -150.898830 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -568.671232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.116345 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.000 local terms energy: -161.834496 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -527.691290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.691290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.498152 (E_RNA) where: Base-Base interactions energy: -393.475 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.040 local terms energy: -134.983318 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -549.779946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.779946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008514 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.011 local terms energy: -144.199323 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -44.848 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -565.224008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496904 (E_RNA) where: Base-Base interactions energy: -417.314 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.004 local terms energy: -148.179683 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -46.044 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -611.589180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.589180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.787319 (E_RNA) where: Base-Base interactions energy: -451.121 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.000 local terms energy: -160.665723 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.858 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: 149 Temperature: 0.950000 Total energy: -599.934856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.934856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986236 (E_RNA) where: Base-Base interactions energy: -443.469 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -156.516070 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -602.441853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574697 (E_RNA) where: Base-Base interactions energy: -445.229 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.000 local terms energy: -157.344881 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -584.832146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038475 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.159 local terms energy: -152.860989 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -579.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229372 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.001 local terms energy: -149.217895 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -48.072 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -571.705781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.009957 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.001 local terms energy: -153.128165 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -48.404 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -568.131497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417833 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.054 local terms energy: -145.957909 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -551.862153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.413227 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.051 local terms energy: -153.292408 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -534.123929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.123929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.376584 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.059 local terms energy: -131.268534 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -546.323844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.323844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.023829 (E_RNA) where: Base-Base interactions energy: -401.574 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.002 local terms energy: -145.448071 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -49.242 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: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.728845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.728845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.968096 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.000 local terms energy: -165.262313 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.278 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -592.258306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670978 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.003 local terms energy: -157.892353 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.710 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -599.928469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.065143 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -170.220972 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -589.044006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.044006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240467 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -157.007509 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -51.466 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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -594.957405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120334 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.001 local terms energy: -153.246641 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -558.209494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.427140 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.004 local terms energy: -138.690059 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -563.118157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498990 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -150.646 Base-Backbone interact. energy: -0.008 local terms energy: -156.001880 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -544.831649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.831649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.694206 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.032 local terms energy: -142.672381 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -559.413540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038643 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.040 local terms energy: -143.188274 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.551 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: 150 Temperature: 1.350000 Total energy: -526.658912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.658912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.118074 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.150 local terms energy: -136.621135 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -612.134321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.134321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.386381 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.000 local terms energy: -170.327407 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -52.244 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: 151 Temperature: 0.950000 Total energy: -600.763530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.117672 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.123 local terms energy: -157.094470 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -593.442630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.442630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639837 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.003 local terms energy: -156.442324 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -50.639 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: 151 Temperature: 1.050000 Total energy: -589.262244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.527002 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.001 local terms energy: -153.625741 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.747 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: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -578.455814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.455814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671125 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.001 local terms energy: -154.141378 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -581.868662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022056 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.010 local terms energy: -150.684205 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -560.190270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466168 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.238 local terms energy: -135.526771 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -572.455810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636014 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.002 local terms energy: -148.629279 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -549.277705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.277705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.636997 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.004 local terms energy: -147.640343 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -529.774289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.409415 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -149.926 Base-Backbone interact. energy: 0.518 local terms energy: -135.976335 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -43.917 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: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -614.300255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.300255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.413686 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.001 local terms energy: -174.497766 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.911 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -606.652629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.652629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859572 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.007 local terms energy: -167.368441 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -600.929501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.929501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.139338 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.004 local terms energy: -166.790763 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -52.033 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -590.976574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257878 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.004 local terms energy: -158.840696 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.505 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: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -584.102879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376083 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.000 local terms energy: -147.522647 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -574.019386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.019386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425601 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.003 local terms energy: -150.041579 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -49.975 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -572.542404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.542404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691259 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.001 local terms energy: -149.994701 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -559.183079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779342 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.001 local terms energy: -147.248390 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -551.694873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524025 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.038 local terms energy: -145.427083 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -517.139044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.183974 (E_RNA) where: Base-Base interactions energy: -371.636 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.186 local terms energy: -146.362047 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -610.255300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.255300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.502289 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.001 local terms energy: -170.467641 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -51.881 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.237627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.237627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316667 (E_RNA) where: Base-Base interactions energy: -443.820 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.001 local terms energy: -159.495816 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -601.749188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.749188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.113387 (E_RNA) where: Base-Base interactions energy: -436.110 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.005 local terms energy: -165.997971 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -590.923270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943714 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.000 local terms energy: -160.644165 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -578.195449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323775 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.027 local terms energy: -151.491590 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -586.113880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.113880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529107 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.001 local terms energy: -148.711702 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -577.549404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800590 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.129 local terms energy: -164.117538 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -563.274366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.274366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418198 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.009 local terms energy: -145.868823 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.990 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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -550.326476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.326476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.920523 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.005 local terms energy: -143.245075 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -510.278147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.278147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637366 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.294 local terms energy: -139.804405 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -609.770932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.770932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.859051 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.006 local terms energy: -169.708930 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.724250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.724250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882622 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.002 local terms energy: -166.448015 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -52.677 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -599.799764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937619 (E_RNA) where: Base-Base interactions energy: -442.561 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.289 local terms energy: -157.087399 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.441 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -584.894320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181021 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.004 local terms energy: -160.095119 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.001 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -586.492712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.621198 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -165.709 Base-Backbone interact. energy: 1.350 local terms energy: -169.098975 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -49.577 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: 154 Temperature: 1.150000 Total energy: -580.017848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372790 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.004 local terms energy: -148.192076 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -573.030632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.030632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.374769 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.001 local terms energy: -148.851796 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.392 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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -557.394958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.394958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.931917 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.044 local terms energy: -148.348826 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -567.594489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989791 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.001 local terms energy: -150.767265 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -47.261 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -507.964157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614376 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.397 local terms energy: -121.137429 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -613.217108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.217108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.516978 (E_RNA) where: Base-Base interactions energy: -448.314 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.036 local terms energy: -165.166506 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -600.391741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553617 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.635 local terms energy: -161.064406 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -599.222422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.540264 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.001 local terms energy: -159.926345 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -590.492517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876674 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.045 local terms energy: -150.947686 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -52.575 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -576.610237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795101 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.170 local terms energy: -152.482888 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -576.424156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.424156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784928 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.124 local terms energy: -150.346850 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -565.443271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.942497 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.010 local terms energy: -149.978089 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -553.935089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.190864 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.125 local terms energy: -132.909252 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -565.270227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.665867 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.002 local terms energy: -135.512560 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -528.702752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.702752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.337772 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.001 local terms energy: -124.178667 where: bonds (distance) C4'-P energy: -7.575 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -44.907 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -611.492730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.492730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.730183 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.001 local terms energy: -166.037437 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -603.292983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.292983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.393215 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.130 local terms energy: -162.175416 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -52.575 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -605.981482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018059 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.003 local terms energy: -164.586852 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -594.073841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382881 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.001 local terms energy: -156.403413 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -580.322204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538457 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.001 local terms energy: -152.298932 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -577.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586559 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.240 local terms energy: -148.338696 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -561.007112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.482311 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.001 local terms energy: -138.219451 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -560.952264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229705 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.009 local terms energy: -146.749112 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -538.130312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.130312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603405 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.009 local terms energy: -139.194999 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -544.561720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.561720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.127754 (E_RNA) where: Base-Base interactions energy: -401.371 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.001 local terms energy: -143.756317 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.271298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.271298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.372044 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.002 local terms energy: -165.475709 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.134 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: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -609.227035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.227035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.730480 (E_RNA) where: Base-Base interactions energy: -450.230 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.001 local terms energy: -159.500271 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.599 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -599.025370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.405469 (E_RNA) where: Base-Base interactions energy: -445.526 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.004 local terms energy: -153.875353 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -592.639936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.639936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877248 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.003 local terms energy: -161.122372 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -582.267025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388841 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.003 local terms energy: -156.749893 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -50.886 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: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -587.620584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.046955 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.002 local terms energy: -153.600765 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -561.121727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.525854 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.214 local terms energy: -135.752050 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -46.567 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -559.773072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411258 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.005 local terms energy: -142.269813 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -541.487528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.991380 (E_RNA) where: Base-Base interactions energy: -396.362 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.000 local terms energy: -145.628757 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -46.690 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -537.377045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.377045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.715021 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.414 local terms energy: -143.142718 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -605.014616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.014616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640947 (E_RNA) where: Base-Base interactions energy: -445.517 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.006 local terms energy: -160.118217 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.293 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -599.879739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327100 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.002 local terms energy: -162.343388 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -601.985876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.341405 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.001 local terms energy: -163.789268 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.732 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: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -590.289274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663787 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.005 local terms energy: -154.417794 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -576.860604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.860604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479399 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.003 local terms energy: -153.642981 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -48.308 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: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -566.651585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967506 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.003 local terms energy: -147.728996 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -48.526 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: 158 Temperature: 1.200000 Total energy: -566.240185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.687367 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.004 local terms energy: -149.295291 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -46.198 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -542.456771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.456771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.252097 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.002 local terms energy: -133.426765 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -553.645617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213580 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.005 local terms energy: -137.853648 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.978 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -543.095338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.095338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.897660 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.003 local terms energy: -142.241472 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -45.069 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -613.295263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.295263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.474577 (E_RNA) where: Base-Base interactions energy: -447.625 where: short stacking energy: -176.540 Base-Backbone interact. energy: -0.006 local terms energy: -165.843921 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -605.410743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.410743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596452 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.001 local terms energy: -165.636279 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -48.379 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -592.673309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.673309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.934226 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -174.653 Base-Backbone interact. energy: -0.004 local terms energy: -151.323124 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -588.509274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711260 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.001 local terms energy: -151.441402 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -584.262203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668382 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.032 local terms energy: -151.081479 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -571.188665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.438805 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.158 local terms energy: -148.498478 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -562.810717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.810717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.144212 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.157 local terms energy: -137.306117 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -561.557040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.557040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.125405 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -166.079 Base-Backbone interact. energy: 0.481 local terms energy: -135.939463 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -539.945595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.945595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.260094 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -157.037 Base-Backbone interact. energy: 3.112 local terms energy: -142.394225 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -540.293186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.293186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397978 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.011 local terms energy: -135.615277 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -42.889 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -611.274841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.274841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.420268 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -175.858 Base-Backbone interact. energy: -0.131 local terms energy: -164.709516 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.456 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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -603.925352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.925352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.016977 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.002 local terms energy: -165.129276 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -601.945640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.047164 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.001 local terms energy: -163.093575 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -585.112426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.112426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.445032 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.002 local terms energy: -150.323802 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.695 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -576.134913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.411612 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.001 local terms energy: -154.399530 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.864 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: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -581.404868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.404868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678396 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.004 local terms energy: -156.454713 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -51.141 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -567.059593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356069 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.001 local terms energy: -146.638417 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -551.234088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.234088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.688189 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.334 local terms energy: -139.543458 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -49.820 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -552.393590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.393590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953029 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.004 local terms energy: -145.974024 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -542.314051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.752264 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.002 local terms energy: -137.183786 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -47.222 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -612.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135750 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.002 local terms energy: -171.230039 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.395 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: 161 Temperature: 0.950000 Total energy: -604.175049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.175049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.402525 (E_RNA) where: Base-Base interactions energy: -436.175 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.009 local terms energy: -168.218007 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.586 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -600.565825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.565825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.794657 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.001 local terms energy: -162.944316 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -591.619148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914984 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.001 local terms energy: -157.381927 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.545 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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -578.569410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577963 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.002 local terms energy: -159.392816 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.386 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: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -579.257541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.257541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.317418 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -160.638 Base-Backbone interact. energy: 0.112 local terms energy: -157.990463 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -563.327290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.560954 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.003 local terms energy: -142.036461 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -553.465471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.465471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.979647 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.006 local terms energy: -142.323140 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -534.801968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.801968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.561575 (E_RNA) where: Base-Base interactions energy: -398.154 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.006 local terms energy: -137.698193 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -547.538510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618149 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.000 local terms energy: -142.106543 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -47.437 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -627.426844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.426844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.536032 (E_RNA) where: Base-Base interactions energy: -452.154 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.000 local terms energy: -175.381796 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -602.458633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.458633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.734203 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.002 local terms energy: -159.715933 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -593.181017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.181017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.506810 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.005 local terms energy: -165.081574 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -584.363796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739114 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.078 local terms energy: -167.446360 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -585.555202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.007493 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.122 local terms energy: -154.253183 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -565.603679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219508 (E_RNA) where: Base-Base interactions energy: -416.655 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.001 local terms energy: -149.564244 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -49.176 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -564.642410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193083 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.113 local terms energy: -132.386950 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -561.157218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554033 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.007 local terms energy: -152.386852 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.874 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -558.970503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.548823 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.009 local terms energy: -148.993661 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -527.431483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.431483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.984580 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.003 local terms energy: -128.103951 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -608.832041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.832041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953031 (E_RNA) where: Base-Base interactions energy: -448.578 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.374024 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -604.141589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.141589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.473397 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.005 local terms energy: -162.222277 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.781 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.422696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603897 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.008 local terms energy: -153.698467 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -587.746684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823732 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.197089 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.515699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788844 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.002 local terms energy: -154.812573 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -566.769529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.030481 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -162.671 Base-Backbone interact. energy: 1.066 local terms energy: -147.461825 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -569.293106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.700664 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.001 local terms energy: -150.779987 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -552.741037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313692 (E_RNA) where: Base-Base interactions energy: -412.220 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.046 local terms energy: -141.047637 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -555.274998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.274998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490577 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.008 local terms energy: -138.383430 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -47.722 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: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -530.921450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.921450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.388975 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.011 local terms energy: -129.049250 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -47.728 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -615.634880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.634880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.776093 (E_RNA) where: Base-Base interactions energy: -448.106 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.002 local terms energy: -167.668318 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -51.394 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -608.379688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590403 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.254 local terms energy: -168.585286 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -52.511 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -599.151455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.151455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.343692 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.001 local terms energy: -161.267979 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -586.113093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.113093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406475 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.009 local terms energy: -155.954214 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -582.329803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.329803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.652817 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.053 local terms energy: -145.891973 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.000 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: 164 Temperature: 1.150000 Total energy: -570.028221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503912 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.003 local terms energy: -148.653704 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -567.258617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.967729 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.239 local terms energy: -153.043587 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -561.465018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947740 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.002 local terms energy: -143.068035 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -542.601383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.185507 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -153.876 Base-Backbone interact. energy: -1.157 local terms energy: -149.717144 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -550.699814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.699814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.422418 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.002 local terms energy: -149.393780 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -611.514098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.514098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.695020 (E_RNA) where: Base-Base interactions energy: -441.800 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.003 local terms energy: -169.891826 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -609.119148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.119148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.489523 (E_RNA) where: Base-Base interactions energy: -444.793 where: short stacking energy: -172.533 Base-Backbone interact. energy: 1.426 local terms energy: -166.122400 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -587.946224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.339420 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.012 local terms energy: -155.522168 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.766 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.434887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.902132 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.003 local terms energy: -160.544121 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.397 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -580.112761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511311 (E_RNA) where: Base-Base interactions energy: -430.153 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.006 local terms energy: -150.351966 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -560.899983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.095648 (E_RNA) where: Base-Base interactions energy: -417.249 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.006 local terms energy: -143.950186 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -562.928330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137483 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.000 local terms energy: -147.165370 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -556.987815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.987815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822627 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.022 local terms energy: -148.119372 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -546.861622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.861622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411537 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -152.569 Base-Backbone interact. energy: 2.076 local terms energy: -143.354622 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -553.995090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.155072 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.001 local terms energy: -155.999994 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.447313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547308 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.043 local terms energy: -162.548397 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -49.949 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -601.292789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.456410 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.002 local terms energy: -163.483325 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -52.092 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -608.661741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.661741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.816270 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -168.943844 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -592.777243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.777243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795453 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.128 local terms energy: -160.166126 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.844 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: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -587.495615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758646 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.081 local terms energy: -152.656748 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -558.150223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.150223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456435 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.005 local terms energy: -138.201713 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -563.915483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.915483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.286831 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.015 local terms energy: -155.421021 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.299 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -569.170684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449296 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.296 local terms energy: -145.729112 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.919 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -556.936669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.247677 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.296 local terms energy: -148.433146 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.586 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -531.509351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.509351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.772190 (E_RNA) where: Base-Base interactions energy: -392.247 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.028 local terms energy: -140.888806 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -613.165498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.165498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.712686 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.083 local terms energy: -171.886125 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -53.377 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -606.513021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.513021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.695964 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.000 local terms energy: -164.191708 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -603.437707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770471 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.577 local terms energy: -162.478036 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -592.128494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442032 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.659 local terms energy: -148.294943 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -584.644719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562509 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.003 local terms energy: -160.594622 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.918 (S_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: 167 Temperature: 1.150000 Total energy: -578.254441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.254441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623127 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.010 local terms energy: -153.414607 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.597 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -553.168277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.168277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.434555 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.002 local terms energy: -143.346310 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -554.741737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.741737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107514 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.004 local terms energy: -130.435312 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -48.589 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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -546.016126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.016126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.047790 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.121 local terms energy: -144.593711 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -50.569 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: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -542.284094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.284094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.757287 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.002 local terms energy: -136.495642 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -610.512029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.512029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777177 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.004 local terms energy: -169.032965 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -603.695114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.695114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753494 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -161.660438 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -590.819626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.403062 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.007 local terms energy: -157.258459 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -597.642298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.642298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832027 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.000 local terms energy: -166.781242 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -579.922260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111741 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.005 local terms energy: -147.307435 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.532 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -575.456861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.456861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980821 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.126 local terms energy: -151.368050 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -568.153373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523438 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.017 local terms energy: -141.786530 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -552.029221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316334 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.043 local terms energy: -150.720182 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -558.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.812034 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.003 local terms energy: -133.530783 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.885 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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -539.315333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.718199 (E_RNA) where: Base-Base interactions energy: -404.022 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.006 local terms energy: -136.272080 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -606.195496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.195496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.370409 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.003 local terms energy: -168.943091 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -608.081095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.081095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220215 (E_RNA) where: Base-Base interactions energy: -445.052 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.001 local terms energy: -163.167204 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -589.797942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.797942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314442 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.009 local terms energy: -157.985168 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -586.196582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.196582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610573 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.002 local terms energy: -158.907332 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.671 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -580.079445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.079445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.241964 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -152.216431 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -577.991040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185916 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.014 local terms energy: -163.614929 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -568.731364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130504 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.001 local terms energy: -149.443558 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -568.612414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.414998 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.005 local terms energy: -150.565494 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -549.657234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.657234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784735 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -151.552 Base-Backbone interact. energy: -0.177 local terms energy: -149.890357 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -542.315648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.315648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.094847 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.004 local terms energy: -134.751982 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -612.228717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.228717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.299709 (E_RNA) where: Base-Base interactions energy: -443.440 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.002 local terms energy: -169.661184 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -607.333485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.435685 (E_RNA) where: Base-Base interactions energy: -445.623 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.007 local terms energy: -161.804885 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -595.341863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780895 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.002 local terms energy: -160.162792 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -585.041980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.364805 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.001 local terms energy: -156.471421 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -51.917 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: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -580.891354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245563 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.001 local terms energy: -151.052515 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -574.847097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.847097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.404109 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.002 local terms energy: -161.488151 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -571.532437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.614611 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.001 local terms energy: -162.102608 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -568.550255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020428 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.005 local terms energy: -150.734225 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -46.882 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: 170 Temperature: 1.300000 Total energy: -545.277689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.277689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.689421 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.280 local terms energy: -130.895923 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -544.886146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413751 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.016 local terms energy: -144.940984 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -607.209058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487273 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.001 local terms energy: -172.585752 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -609.492419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.492419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.562995 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.001 local terms energy: -164.864731 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -589.375752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.375752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454838 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.042 local terms energy: -149.370056 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -582.295838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.333033 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.003 local terms energy: -143.468423 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -582.532878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800563 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.001 local terms energy: -152.920096 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -50.949 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -579.104290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267590 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.660 local terms energy: -147.872667 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -572.456034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755750 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.055 local terms energy: -146.240214 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -564.323500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.323500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.596160 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.053 local terms energy: -152.068315 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -532.089077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.089077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.536844 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -157.188 Base-Backbone interact. energy: 2.465 local terms energy: -121.364169 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -550.575199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214241 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.000 local terms energy: -150.490492 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -616.938805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.938805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.353222 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.002 local terms energy: -169.771025 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -599.235433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467565 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.000 local terms energy: -162.478020 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.446 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -596.718091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.718091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.948501 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.045 local terms energy: -161.612720 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -588.130535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230999 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.002 local terms energy: -158.310373 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -586.214867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.214867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485670 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.042 local terms energy: -153.104135 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.389 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -583.577308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.577308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.934162 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.871 local terms energy: -161.599926 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -565.150950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.150950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.244249 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.006 local terms energy: -146.653912 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -569.505495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.505495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751258 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.156 local terms energy: -147.603936 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -48.088 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -555.814020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.376540 (E_RNA) where: Base-Base interactions energy: -413.020 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.164 local terms energy: -143.192931 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -50.598 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -533.114923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.114923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.676478 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -156.275 Base-Backbone interact. energy: 1.157 local terms energy: -123.537165 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -615.901219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.901219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.201022 (E_RNA) where: Base-Base interactions energy: -449.966 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.289 local terms energy: -166.231380 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -599.996373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081520 (E_RNA) where: Base-Base interactions energy: -446.376 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.001 local terms energy: -153.704506 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -602.645719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906622 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.002 local terms energy: -166.636135 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -592.506146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616249 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.003 local terms energy: -154.095005 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -579.387583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222696 (E_RNA) where: Base-Base interactions energy: -426.078 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.009 local terms energy: -154.136436 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.884 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -566.950143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.159423 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.010 local terms energy: -143.777609 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -571.326300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.653960 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.578 local terms energy: -150.421145 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -555.781571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.781571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869312 (E_RNA) where: Base-Base interactions energy: -417.149 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.003 local terms energy: -138.717255 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -548.757059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.757059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.107266 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.001 local terms energy: -142.275608 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -44.946 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -538.653468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.653468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.514986 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.013 local terms energy: -149.357384 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -611.637003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.637003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.794303 (E_RNA) where: Base-Base interactions energy: -450.856 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.000 local terms energy: -160.937789 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.266 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.794982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.794982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837627 (E_RNA) where: Base-Base interactions energy: -443.818 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.001 local terms energy: -156.002942 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -595.095946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.095946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536799 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.002 local terms energy: -168.141103 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.382 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -587.521011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.934365 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.005 local terms energy: -161.110115 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -581.411421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.694256 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.003 local terms energy: -154.668942 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -572.639373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756293 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.001 local terms energy: -150.438564 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -574.987431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.987431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173967 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.002 local terms energy: -151.475903 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -50.571 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -536.003881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.003881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.633088 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -159.615 Base-Backbone interact. energy: 0.310 local terms energy: -126.387284 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -539.073626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.073626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.243936 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.002 local terms energy: -139.608231 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -527.238253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.238253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.957504 (E_RNA) where: Base-Base interactions energy: -396.855 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.057 local terms energy: -132.045701 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -45.061 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: 175 Temperature: 0.900000 Total energy: -608.755701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.755701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.171408 (E_RNA) where: Base-Base interactions energy: -443.656 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.014 local terms energy: -165.501586 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.330 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: 175 Temperature: 0.950000 Total energy: -600.954800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.954800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125805 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.003 local terms energy: -160.256215 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -603.044706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251753 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.001 local terms energy: -163.244955 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -586.199503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338153 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.149 local terms energy: -153.326893 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.182 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -571.236045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742628 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.009 local terms energy: -152.207617 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -573.714851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.962604 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.002 local terms energy: -146.190362 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -51.723 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -582.123283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568223 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.018 local terms energy: -157.407813 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -563.034951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331936 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.196 local terms energy: -147.272039 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -44.735 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -540.352942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.352942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750492 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.001 local terms energy: -140.212403 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -534.704757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.704757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.963335 (E_RNA) where: Base-Base interactions energy: -405.078 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.013 local terms energy: -129.872511 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -603.251967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.454459 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.144 local terms energy: -158.485534 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -603.117977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.117977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.269412 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.001 local terms energy: -160.563775 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -593.574590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.574590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.866834 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.006 local terms energy: -163.390439 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.522 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: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -588.792816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.792816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377661 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.045 local terms energy: -151.990678 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -576.098716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.098716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386003 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -164.072 Base-Backbone interact. energy: 0.349 local terms energy: -144.536432 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -579.569949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590323 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -165.367 Base-Backbone interact. energy: 0.312 local terms energy: -150.362493 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -569.147619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.147619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.402481 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.002 local terms energy: -147.208903 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -572.714671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.047481 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.007 local terms energy: -146.844117 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -548.256369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456349 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.052 local terms energy: -127.117878 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -537.755286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.755286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727568 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -154.234 Base-Backbone interact. energy: 1.454 local terms energy: -139.231336 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -597.587082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066878 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.630 local terms energy: -163.597116 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.571 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: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -598.351198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.462767 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.006 local terms energy: -156.689250 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.586 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -590.620033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033675 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.000 local terms energy: -165.724114 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -599.149247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326484 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.124 local terms energy: -160.089983 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -580.092860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.092860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.244318 (E_RNA) where: Base-Base interactions energy: -424.510 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.001 local terms energy: -155.733084 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -570.928664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.988991 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.255 local terms energy: -149.307724 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -577.058506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.058506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463040 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.285 local terms energy: -149.444345 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -549.133025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.133025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542128 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.281 local terms energy: -143.453695 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -44.035 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: 177 Temperature: 1.300000 Total energy: -537.487364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.487364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588174 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.004 local terms energy: -138.173569 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -541.091777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.091777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.789700 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.004 local terms energy: -139.952909 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -46.369 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.570962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810034 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.007 local terms energy: -164.587229 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -52.107 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.883561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.883561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.031644 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.123 local terms energy: -162.854835 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -597.540002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.612461 (E_RNA) where: Base-Base interactions energy: -429.536 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.291 local terms energy: -169.177526 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -589.252257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.252257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643248 (E_RNA) where: Base-Base interactions energy: -431.337 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.030 local terms energy: -158.276947 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -577.111506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577634 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.018 local terms energy: -152.592457 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.466 (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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -570.899692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.899692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173505 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -162.632 Base-Backbone interact. energy: 0.389 local terms energy: -153.169564 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -569.901178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165243 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.002 local terms energy: -146.919645 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -561.705977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.705977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947251 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.001 local terms energy: -135.495607 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -550.273524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.273524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672621 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.175 local terms energy: -134.458678 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -542.538598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.095294 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.037 local terms energy: -132.822972 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -45.986 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -605.337708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603546 (E_RNA) where: Base-Base interactions energy: -448.300 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.001 local terms energy: -157.302118 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -603.098055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290123 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -167.318 Base-Backbone interact. energy: 0.481 local terms energy: -164.945539 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -589.476017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794219 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.001 local terms energy: -163.018655 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -582.461629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583283 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.003 local terms energy: -146.860301 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.167 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -582.206135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596663 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.042 local terms energy: -142.326125 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -571.588164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031175 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.367 local terms energy: -151.257001 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -568.703754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.703754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.863172 (E_RNA) where: Base-Base interactions energy: -415.513 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.003 local terms energy: -153.346433 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -49.648 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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -552.817465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.817465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.352399 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.318 local terms energy: -141.178913 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -544.492838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.492838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.156038 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.579 local terms energy: -138.284030 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -546.182193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.182193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.925941 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.001 local terms energy: -135.342865 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -601.548167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.548167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943794 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.415 local terms energy: -163.139957 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -592.718099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.718099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930077 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.077 local terms energy: -162.196957 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -602.829417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219091 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.123 local terms energy: -162.853499 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -590.456222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957974 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.063 local terms energy: -160.282749 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -584.498708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.498708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802899 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.281 local terms energy: -142.060538 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -48.763 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -571.433713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.162572 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.036 local terms energy: -146.032220 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -49.360 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -558.738750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956067 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.055 local terms energy: -152.879053 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -561.715148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.715148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080268 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.001 local terms energy: -155.958680 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -553.441903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.441903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875242 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -153.717 Base-Backbone interact. energy: -0.364 local terms energy: -150.598369 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -544.047411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.343988 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.173 local terms energy: -145.400217 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.363 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: 181 Temperature: 0.900000 Total energy: -613.035603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.035603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144421 (E_RNA) where: Base-Base interactions energy: -443.639 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.005 local terms energy: -169.500221 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -587.613823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.930480 (E_RNA) where: Base-Base interactions energy: -445.511 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.009 local terms energy: -142.410147 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -47.246 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: 181 Temperature: 1.000000 Total energy: -589.492190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672965 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.004 local terms energy: -151.913436 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -49.938 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -593.173366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267861 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.007 local terms energy: -152.828881 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.410 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -587.699533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.699533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068937 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.003 local terms energy: -157.468527 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.681 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: 181 Temperature: 1.150000 Total energy: -578.625923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978174 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.213 local terms energy: -150.383519 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -563.123803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.364204 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.002 local terms energy: -144.151814 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -568.895633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212451 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.000 local terms energy: -162.775583 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.684 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -547.602208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.109891 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.005 local terms energy: -139.152412 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -47.038 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -539.167356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.167356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.386866 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.009 local terms energy: -132.255815 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -600.256103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.256103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.353730 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.006 local terms energy: -159.655949 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.793 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -609.073003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.073003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281570 (E_RNA) where: Base-Base interactions energy: -445.852 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.004 local terms energy: -163.425023 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -587.436785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.436785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.733485 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.194 local terms energy: -158.388767 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.171 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -595.908856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.908856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264758 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.001 local terms energy: -155.015568 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -577.618959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025159 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.037 local terms energy: -156.225240 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -579.938402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.938402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367783 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.005 local terms energy: -148.336962 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -566.861484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.861484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.274964 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.002 local terms energy: -148.296245 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -50.784 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -554.011250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.501859 (E_RNA) where: Base-Base interactions energy: -401.138 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.013 local terms energy: -153.630651 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -556.450976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.450976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636449 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.001 local terms energy: -140.302218 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -539.164442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.534806 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.238 local terms energy: -134.578053 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -599.922843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123627 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.002 local terms energy: -162.957852 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -599.137454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.137454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.494891 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.124 local terms energy: -169.327982 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.879087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.940589 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.011 local terms energy: -158.705799 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.657 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -595.687752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875138 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.241 local terms energy: -164.637596 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -51.608 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -588.144069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.144069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.242168 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.000 local terms energy: -160.045717 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.580 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -578.450814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.669774 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.010 local terms energy: -162.696104 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -574.360311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530140 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.156 local terms energy: -160.628996 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -577.207359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386466 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.042 local terms energy: -149.064078 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -549.217151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674581 (E_RNA) where: Base-Base interactions energy: -408.905 where: short stacking energy: -159.593 Base-Backbone interact. energy: 0.171 local terms energy: -140.940508 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -47.711 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: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -553.499168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.499168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727279 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.017 local terms energy: -142.510242 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -601.624477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.781544 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.007 local terms energy: -162.426138 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.793 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: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -598.994960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.229704 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.002 local terms energy: -159.827507 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.148 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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -596.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274222 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.002 local terms energy: -162.233115 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.559 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -602.899300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250650 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -172.582 Base-Backbone interact. energy: 0.063 local terms energy: -168.173176 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.358 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -577.198403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.454628 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.576 local terms energy: -154.717660 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -47.486 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -578.748517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974691 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.000 local terms energy: -151.122731 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -569.852186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.122933 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.001 local terms energy: -141.130365 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -558.652951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868139 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.127 local terms energy: -136.323109 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -558.048667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391510 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.002 local terms energy: -152.795216 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.790 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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -552.535353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.535353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737670 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -159.767 Base-Backbone interact. energy: 0.431 local terms energy: -137.197926 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -599.358603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643202 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.001 local terms energy: -156.118435 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.526 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: 185 Temperature: 0.950000 Total energy: -609.818492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.103469 (E_RNA) where: Base-Base interactions energy: -448.186 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.000 local terms energy: -161.916745 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -592.082730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.082730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453152 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -167.525 Base-Backbone interact. energy: 0.227 local terms energy: -157.995998 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.752 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: 185 Temperature: 1.050000 Total energy: -594.447828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.447828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.600061 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.631 local terms energy: -159.037155 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.864 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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -582.756194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.331749 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.167 local terms energy: -164.803263 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -574.445263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.445263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887124 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.122 local terms energy: -159.100071 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -571.469167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.469167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640202 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.003 local terms energy: -149.438036 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.585 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -562.821588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.821588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.656589 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -163.477 Base-Backbone interact. energy: 0.964 local terms energy: -146.555678 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -553.323334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.323334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835674 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -153.610 Base-Backbone interact. energy: 0.116 local terms energy: -140.272420 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -545.135687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.135687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604572 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -154.028 Base-Backbone interact. energy: -1.110 local terms energy: -145.700135 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -605.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659263 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.041 local terms energy: -164.301611 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.842354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.842354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.220370 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.001 local terms energy: -162.346174 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -51.517 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -599.537356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.735336 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.004 local terms energy: -159.469487 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.427 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -582.552931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995134 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.002 local terms energy: -155.180866 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -50.381 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -581.592546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.269267 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.003 local terms energy: -150.900230 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -48.878 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -575.163433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.163433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248693 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.002 local terms energy: -152.599865 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -566.032761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364820 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -144.975487 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -563.606257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.606257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069176 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.008 local terms energy: -142.364969 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -561.379346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.379346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.919273 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.003 local terms energy: -143.039800 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -48.200 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -537.219552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.219552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299164 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.004 local terms energy: -122.497239 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -600.332018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.404979 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.007 local terms energy: -163.435718 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -51.389 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -601.911259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.247804 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -171.637 Base-Backbone interact. energy: 0.276 local terms energy: -160.320545 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -51.801 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -591.173403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.173403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.363165 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.001 local terms energy: -160.449507 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -591.293814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.293814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461775 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.003 local terms energy: -154.524947 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.711 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.244077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.244077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384483 (E_RNA) where: Base-Base interactions energy: -437.687 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.002 local terms energy: -143.695548 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -570.759381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.116505 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.003 local terms energy: -141.029816 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -566.871511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.871511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937365 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.076 local terms energy: -154.346685 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.201 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -568.649223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045052 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.074 local terms energy: -158.529033 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -549.101809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409543 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.003 local terms energy: -141.974658 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -550.398222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.398222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.637075 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.001 local terms energy: -136.409457 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -608.123962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.123962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360284 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.000 local terms energy: -167.348686 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -591.646452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809093 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.000 local terms energy: -157.713361 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -592.304500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.304500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671646 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.133 local terms energy: -163.559443 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -588.181938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.181938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.814251 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.003 local terms energy: -161.222453 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -52.386 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: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -590.689006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992215 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.160 local terms energy: -156.268924 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -569.325954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.325954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443986 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.069 local terms energy: -140.331375 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -567.450929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.068060 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.005 local terms energy: -152.193509 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -552.374103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.374103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144061 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.610 local terms energy: -149.049111 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -564.154478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.154478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.502819 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.001 local terms energy: -145.902440 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -546.188357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.915016 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.021 local terms energy: -141.903989 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -608.314297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.314297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627810 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.000 local terms energy: -171.863068 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.707 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: 189 Temperature: 0.950000 Total energy: -595.698235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128626 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.000 local terms energy: -163.000612 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.324 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -587.738255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.738255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144790 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.001 local terms energy: -150.910125 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.049 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -594.047465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.047465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155670 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.241 local terms energy: -161.197830 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -594.691795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937897 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.002 local terms energy: -159.197727 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -578.537532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948923 (E_RNA) where: Base-Base interactions energy: -423.564 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.009 local terms energy: -156.246376 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -558.774345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.912521 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.002 local terms energy: -130.292608 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -46.452 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -569.867267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176146 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -148.681885 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -558.968394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.397288 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.000 local terms energy: -144.714796 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -548.350540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.350540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818883 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.005 local terms energy: -131.225728 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -611.235375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.235375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.349743 (E_RNA) where: Base-Base interactions energy: -444.089 where: short stacking energy: -175.614 Base-Backbone interact. energy: 0.330 local terms energy: -167.589882 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -600.759567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.885135 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.002 local terms energy: -160.770503 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -52.366 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -599.530605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750232 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.006 local terms energy: -157.155314 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -597.357386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603597 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.001 local terms energy: -162.745932 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.919 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -574.167661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.406311 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.287 local terms energy: -154.567717 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -575.427229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.769043 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.003 local terms energy: -149.336087 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -571.357503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.357503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619166 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.002 local terms energy: -139.398811 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -552.381100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.381100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629633 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.001 local terms energy: -138.574339 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -556.319716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.319716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.594064 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.001 local terms energy: -136.139617 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -543.142748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.142748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.536455 (E_RNA) where: Base-Base interactions energy: -402.497 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.003 local terms energy: -141.036272 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -612.452100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.452100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.985623 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.044 local terms energy: -172.911011 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -608.649461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.649461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777710 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.003 local terms energy: -167.960399 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -595.755393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317044 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.042 local terms energy: -161.822076 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -594.531388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.531388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617838 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.001 local terms energy: -151.718578 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -581.370348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999915 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.002 local terms energy: -156.488297 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -577.200653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502614 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.001 local terms energy: -155.980086 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -559.453108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.453108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655162 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -140.983401 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -565.397688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.397688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872010 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.003 local terms energy: -143.279937 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -562.157587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524313 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.003 local terms energy: -142.887640 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.377 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: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -544.027026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.739265 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.009 local terms energy: -136.804538 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -611.183411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.183411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.618435 (E_RNA) where: Base-Base interactions energy: -444.608 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.043 local terms energy: -166.967373 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.401 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -606.273133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.338756 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.013 local terms energy: -164.591707 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.692 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -594.677422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.677422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.049062 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.039 local terms energy: -163.682307 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.499 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -599.822191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.822191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243850 (E_RNA) where: Base-Base interactions energy: -448.023 where: short stacking energy: -176.033 Base-Backbone interact. energy: -0.001 local terms energy: -152.219462 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.042 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -579.703629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233246 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.487 local terms energy: -159.500763 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -579.517199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945737 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.004 local terms energy: -155.162221 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.439 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -560.259288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.259288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.338347 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.002 local terms energy: -145.839465 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -49.739 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -574.349200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.349200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566476 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.005 local terms energy: -159.222628 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -557.305944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.305944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567793 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.001 local terms energy: -141.953270 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -558.750324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976297 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.001 local terms energy: -146.138384 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -614.777191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.777191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.982623 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.001 local terms energy: -170.221147 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -595.132521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291054 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.004 local terms energy: -161.220524 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.701 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: 193 Temperature: 1.000000 Total energy: -594.474393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931079 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.001 local terms energy: -166.213094 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.962 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -579.372524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562865 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -157.895 Base-Backbone interact. energy: 0.544 local terms energy: -159.522503 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -46.524 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -584.465525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578514 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.126 local terms energy: -152.078710 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.453 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -571.314828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.314828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.437435 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -146.791221 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -568.159797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.379360 (E_RNA) where: Base-Base interactions energy: -409.352 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.043 local terms energy: -158.984394 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.536 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -572.625143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.625143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250841 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.001 local terms energy: -154.643258 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -569.652476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.652476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134732 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.122 local terms energy: -153.690426 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -52.824 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -549.354149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663215 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.006 local terms energy: -140.648647 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -606.803373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.947626 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -176.311 Base-Backbone interact. energy: -0.001 local terms energy: -158.003861 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -606.261967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.355263 (E_RNA) where: Base-Base interactions energy: -444.083 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.001 local terms energy: -162.271047 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.956 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: 194 Temperature: 1.000000 Total energy: -586.627123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.776761 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.044 local terms energy: -150.971710 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -582.111456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.716596 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.312 local terms energy: -154.830584 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.580 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -585.652461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.652461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.755426 (E_RNA) where: Base-Base interactions energy: -429.201 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.164 local terms energy: -156.390363 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -577.469289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583034 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.001 local terms energy: -139.416585 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.039 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -572.320975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.320975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357105 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.158 local terms energy: -153.481464 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -569.336616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663486 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.008 local terms energy: -153.348093 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -51.041 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: 194 Temperature: 1.300000 Total energy: -557.439244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.439244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.031168 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.043 local terms energy: -154.159407 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.322 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -563.025046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.025046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426113 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.002 local terms energy: -138.484059 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -609.769965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.769965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.881508 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.238 local terms energy: -167.578974 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -600.848112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.960411 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.290 local terms energy: -159.189634 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.162 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -609.034175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.034175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.280762 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.000 local terms energy: -172.978476 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -584.060614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.452987 (E_RNA) where: Base-Base interactions energy: -427.559 where: short stacking energy: -163.545 Base-Backbone interact. energy: -1.061 local terms energy: -155.833078 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -598.476023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679579 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.036 local terms energy: -158.658838 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -52.446 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -576.923375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.148951 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.005 local terms energy: -151.158428 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -51.653 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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -574.346681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.441405 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.003 local terms energy: -144.388682 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -562.617232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.617232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804342 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.001 local terms energy: -142.918473 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -553.049211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.049211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073953 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.000 local terms energy: -138.985824 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -46.199 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -534.030819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.030819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.773557 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.006 local terms energy: -136.521123 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -603.044356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176337 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.001 local terms energy: -163.005586 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -590.433141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677818 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.018 local terms energy: -153.570501 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -595.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794239 (E_RNA) where: Base-Base interactions energy: -435.645 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.042 local terms energy: -160.106883 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.318 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -585.189331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744496 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.000 local terms energy: -158.406296 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.518 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -594.198927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.482596 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -169.515 Base-Backbone interact. energy: 0.575 local terms energy: -167.871198 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -585.362943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721752 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.003 local terms energy: -156.051633 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.296 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -568.373375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.026335 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.001 local terms energy: -156.349341 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.195 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -561.163887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.163887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357050 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.002 local terms energy: -135.867386 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -528.016587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.016587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.543323 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.002 local terms energy: -133.056012 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -548.967091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.435851 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.164 local terms energy: -139.603579 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -47.465 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -603.228733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.228733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326884 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.041 local terms energy: -161.438493 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -592.154303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409570 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.003 local terms energy: -164.361304 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -597.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853871 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.156 local terms energy: -162.606320 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -591.507006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.507006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771893 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.002 local terms energy: -159.183875 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.908 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -575.160476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.160476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.494246 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.075 local terms energy: -143.140857 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -584.144095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418122 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.001 local terms energy: -155.705807 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.432 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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -579.335413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.437993 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.000 local terms energy: -155.127648 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -564.881611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.072434 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.007 local terms energy: -142.443003 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -49.709 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: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -549.082164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529956 (E_RNA) where: Base-Base interactions energy: -415.333 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.005 local terms energy: -134.192090 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -543.238427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.238427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.661033 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.005 local terms energy: -132.226264 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -606.738187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.738187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.809552 (E_RNA) where: Base-Base interactions energy: -444.799 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.000 local terms energy: -162.009975 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.001 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: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -595.080517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148463 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.001 local terms energy: -159.076293 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -51.574 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -602.601889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.601889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604290 (E_RNA) where: Base-Base interactions energy: -445.531 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.001 local terms energy: -157.072656 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -587.384335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.553878 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.001 local terms energy: -157.212375 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -47.065 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -581.537456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800045 (E_RNA) where: Base-Base interactions energy: -425.710 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.007 local terms energy: -158.424680 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -579.425988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.425988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670520 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.001 local terms energy: -149.663877 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -563.456631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.456631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.857359 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.006 local terms energy: -144.284044 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -49.955 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -572.934599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183847 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.004 local terms energy: -154.586278 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -575.977043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464538 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.006 local terms energy: -155.759298 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -556.979222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.979222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.523010 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.001 local terms energy: -146.712526 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -612.242425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.242425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503800 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.000 local terms energy: -170.076876 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -603.365400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.638614 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.001 local terms energy: -164.132597 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -49.381 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -604.848137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.848137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.157557 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.122 local terms energy: -170.685620 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -590.525139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777400 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.000 local terms energy: -156.888072 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -582.228233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.376510 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.004 local terms energy: -148.792362 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.157 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -569.789789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.789789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073049 (E_RNA) where: Base-Base interactions energy: -418.908 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.001 local terms energy: -152.114425 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -572.013952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287100 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.240 local terms energy: -148.842317 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -557.165724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467842 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.000 local terms energy: -147.430473 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -558.421774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.421774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797723 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -143.488911 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -568.661092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.661092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109071 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.003 local terms energy: -160.795120 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -613.031215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.031215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.031215 (E_RNA) where: Base-Base interactions energy: -446.830 where: short stacking energy: -176.061 Base-Backbone interact. energy: -0.001 local terms energy: -166.200063 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -600.963617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.963617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.367033 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.003 local terms energy: -167.069605 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -592.032524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276617 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.001 local terms energy: -151.980754 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.338 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -587.644301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237302 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.007 local terms energy: -154.947817 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -586.940988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391777 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.124 local terms energy: -158.233715 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -579.644607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325850 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.001 local terms energy: -159.603622 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -573.396493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.396493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.682191 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.295 local terms energy: -148.334586 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -50.691 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -567.777331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.777331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.538889 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.575 local terms energy: -153.019479 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -554.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028140 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.004 local terms energy: -131.871104 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -531.343401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.343401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.990608 (E_RNA) where: Base-Base interactions energy: -395.478 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.244 local terms energy: -136.268667 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -608.604981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.604981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.825119 (E_RNA) where: Base-Base interactions energy: -447.198 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.001 local terms energy: -161.625957 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.575 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: 201 Temperature: 0.950000 Total energy: -604.048049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.048049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.185964 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.281 local terms energy: -159.407827 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.437 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -601.761818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883621 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.043 local terms energy: -164.439681 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.425 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -586.666524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.706573 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -162.020 Base-Backbone interact. energy: 1.265 local terms energy: -160.477814 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -578.388454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469465 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.035 local terms energy: -150.561752 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -560.674874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.674874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.066064 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.007 local terms energy: -138.726867 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -584.788098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385998 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.001 local terms energy: -157.518048 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -582.046222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.046222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782098 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.002 local terms energy: -152.698906 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -550.907089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.283518 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.001 local terms energy: -141.562490 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -540.815075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.815075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.630528 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.127 local terms energy: -144.928557 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -50.584 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: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -609.384709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.431196 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.000 local terms energy: -170.534900 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -616.464948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.464948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830362 (E_RNA) where: Base-Base interactions energy: -444.152 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.000 local terms energy: -172.678596 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -595.795930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093388 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.002 local terms energy: -171.991059 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.052501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.497826 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -157.873713 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -589.130700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754546 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.000 local terms energy: -161.848225 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -568.414224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.414224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.702844 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.023 local terms energy: -143.415948 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -48.588 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: 202 Temperature: 1.200000 Total energy: -573.423399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649763 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.006 local terms energy: -153.859930 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -575.848004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017406 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.008 local terms energy: -161.052853 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -47.678 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -555.843000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815203 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.122 local terms energy: -151.678991 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -541.334330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.334330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861282 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.592 local terms energy: -139.740996 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -611.823762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.823762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075171 (E_RNA) where: Base-Base interactions energy: -450.344 where: short stacking energy: -175.877 Base-Backbone interact. energy: -0.001 local terms energy: -161.730405 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -600.864971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945831 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.002 local terms energy: -161.772733 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -600.799397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.799397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860550 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -168.959 Base-Backbone interact. energy: 0.781 local terms energy: -163.184560 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -593.421254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.668701 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.010 local terms energy: -153.624870 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.149 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -579.826028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066635 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -166.992 Base-Backbone interact. energy: 1.001 local terms energy: -150.095404 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.677456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328790 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.001 local terms energy: -154.332848 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -48.633 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -559.838956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.838956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.585332 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -156.860 Base-Backbone interact. energy: 1.371 local terms energy: -154.829512 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.325 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -566.508983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.796761 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.293 local terms energy: -136.379093 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -560.066427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671811 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.004 local terms energy: -138.476326 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -47.590 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: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -547.878679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392248 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.129 local terms energy: -133.106131 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -609.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341212 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.007 local terms energy: -164.051949 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -596.577375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.897482 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.002 local terms energy: -158.873193 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -601.434318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.434318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.675424 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.290 local terms energy: -162.660394 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -610.467656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.467656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607548 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.159 local terms energy: -167.706095 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -581.967002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228548 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.616 local terms energy: -158.000680 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -579.112467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664129 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.002 local terms energy: -152.423429 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -565.435537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.700496 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.238 local terms energy: -148.557243 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -568.374715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.374715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.581944 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.004 local terms energy: -149.419662 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -47.946 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -555.616291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.006943 (E_RNA) where: Base-Base interactions energy: -412.603 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.002 local terms energy: -143.402723 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -547.622979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.622979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.399042 (E_RNA) where: Base-Base interactions energy: -410.652 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.014 local terms energy: -137.732883 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -51.184 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: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -602.894067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.894067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235493 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.341319 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -603.245248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.245248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450798 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.000 local terms energy: -160.917362 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -52.496 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -599.792480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.792480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057634 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.001 local terms energy: -161.224020 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -592.483756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.483756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690050 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.001 local terms energy: -157.393929 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -585.050921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400196 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.106 local terms energy: -158.351707 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -51.243 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: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -583.617626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045609 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.006 local terms energy: -156.745499 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.588 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -554.166978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207054 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.004 local terms energy: -138.570653 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -48.437 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -565.889770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.889770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.962832 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.000 local terms energy: -145.261556 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -564.353970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772003 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.011 local terms energy: -146.429839 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -547.944590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.944590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.221831 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.002 local terms energy: -128.539935 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -605.161461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.161461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.434198 (E_RNA) where: Base-Base interactions energy: -444.562 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.043 local terms energy: -160.828946 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -609.805721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.805721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.938479 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -167.317 Base-Backbone interact. energy: 0.104 local terms energy: -164.978459 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -596.771782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140206 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.002 local terms energy: -160.409601 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.781 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: 206 Temperature: 1.050000 Total energy: -585.627441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779394 (E_RNA) where: Base-Base interactions energy: -429.201 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.001 local terms energy: -156.577418 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -586.898999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199154 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.008 local terms energy: -165.846214 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -580.548979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.548979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673445 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.000 local terms energy: -153.147543 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -564.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512292 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.001 local terms energy: -139.584877 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -560.530927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.530927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394267 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.280 local terms energy: -150.256159 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -537.842077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.842077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.460154 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.044 local terms energy: -135.001169 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -546.785344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.785344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982197 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.005 local terms energy: -130.969924 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -45.326 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -608.567296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.567296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733739 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -175.557 Base-Backbone interact. energy: -0.001 local terms energy: -164.544035 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.364 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -610.298431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.338058 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.000 local terms energy: -165.116950 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -599.296882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786768 (E_RNA) where: Base-Base interactions energy: -446.283 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.023 local terms energy: -153.480881 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -50.637 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -592.559649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725787 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -152.222059 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.309 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: 207 Temperature: 1.100000 Total energy: -589.224374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490596 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.001 local terms energy: -153.247889 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -581.349324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434128 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -167.280 Base-Backbone interact. energy: 0.060 local terms energy: -152.105204 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -573.413993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.137636 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -156.980254 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -562.329148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.329148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124403 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.002 local terms energy: -142.954605 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -551.230428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.230428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.535887 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.158 local terms energy: -137.844865 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -555.512523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.512523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703121 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.015 local terms energy: -155.854936 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -612.626742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.626742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.686565 (E_RNA) where: Base-Base interactions energy: -447.380 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.576 local terms energy: -164.730325 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.027520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.027520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.236042 (E_RNA) where: Base-Base interactions energy: -446.608 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.239 local terms energy: -154.389589 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -599.075585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358632 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.004 local terms energy: -160.129190 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -594.247151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.247151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512193 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.001 local terms energy: -158.880903 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.131 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: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -593.114410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169891 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.167 local terms energy: -163.448799 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.075 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -569.076286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871992 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.015 local terms energy: -139.754821 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -49.024 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -566.438762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694414 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.001 local terms energy: -153.995377 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -568.517743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917468 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.004 local terms energy: -152.432964 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -562.875512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.875512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232105 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.006 local terms energy: -141.373196 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.213 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -538.044926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.626526 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.001 local terms energy: -130.841937 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -607.901414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.901414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.097693 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.001 local terms energy: -167.638258 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -602.951072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.951072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970840 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.002 local terms energy: -163.304068 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -599.599889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.599889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903134 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.605 local terms energy: -162.582179 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -585.820761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172272 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.018 local terms energy: -155.512732 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -50.339 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -584.950230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.111907 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.001 local terms energy: -145.120595 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -575.240331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.240331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.768097 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.413 local terms energy: -150.488930 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -562.083105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.351423 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.001 local terms energy: -140.788650 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -583.731225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.731225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990849 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.291 local terms energy: -158.025572 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -556.889267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.166805 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.002 local terms energy: -145.276192 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -48.599 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: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -522.743015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.743015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.054661 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.002 local terms energy: -124.155198 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -44.243 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: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -609.375330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.375330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382461 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.003 local terms energy: -167.273171 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -50.577 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -607.334067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.334067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.461326 (E_RNA) where: Base-Base interactions energy: -444.345 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.001 local terms energy: -163.115819 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -589.605530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.605530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057469 (E_RNA) where: Base-Base interactions energy: -427.499 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.008 local terms energy: -162.550844 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -590.551527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932492 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.122 local terms energy: -155.288337 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.432 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -582.479579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892476 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.001 local terms energy: -157.857718 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.358 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -578.030415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207261 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.003 local terms energy: -146.072967 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.074 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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -569.175210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289214 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.004 local terms energy: -148.242744 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -50.757 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -574.173589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.611071 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.126 local terms energy: -155.013257 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -560.982253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373494 (E_RNA) where: Base-Base interactions energy: -414.917 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.050 local terms energy: -146.406711 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -540.815409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.815409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397148 (E_RNA) where: Base-Base interactions energy: -405.645 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.317 local terms energy: -135.448915 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -605.277179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.464241 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.001 local terms energy: -169.548881 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -600.980611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.090938 (E_RNA) where: Base-Base interactions energy: -444.343 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.018 local terms energy: -156.729643 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -593.952529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.178848 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.001 local terms energy: -158.855366 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -591.329859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.329859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.922091 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.683254 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -48.313 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: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -589.543562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.654540 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.045 local terms energy: -152.349838 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.685 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -588.413245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743442 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.003 local terms energy: -159.502474 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -560.989058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.989058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637806 (E_RNA) where: Base-Base interactions energy: -415.223 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.001 local terms energy: -146.413712 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.263 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -568.292310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.292310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.737317 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.157 local terms energy: -150.655906 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -543.928832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.243851 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -151.420 Base-Backbone interact. energy: 0.027 local terms energy: -143.576580 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -512.288142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.967383 (E_RNA) where: Base-Base interactions energy: -388.408 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.003 local terms energy: -124.556494 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -610.055117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.055117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.372188 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.008 local terms energy: -163.638624 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -53.047 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -608.114684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.401610 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.076 local terms energy: -165.400775 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -51.011 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -586.903428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253434 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.001 local terms energy: -148.785985 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -576.730207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814549 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.001 local terms energy: -150.524824 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -578.961977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.961977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376367 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.002 local terms energy: -153.588886 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -50.689 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -584.142883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.323549 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.000 local terms energy: -156.749852 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.226 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -572.806451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965353 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.015 local terms energy: -152.274765 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -548.737552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430512 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.007 local terms energy: -147.161701 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -535.158359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.158359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.505501 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.085 local terms energy: -130.290808 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -558.374920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.374920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531251 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.289 local terms energy: -143.569099 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -601.105151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.105151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356695 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.001 local terms energy: -162.988341 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -51.118 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -600.536168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.813690 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.001 local terms energy: -167.770982 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.677 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: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -593.523995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691979 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.008 local terms energy: -156.852998 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -590.528754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.528754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.886355 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -168.174 Base-Backbone interact. energy: 0.185 local terms energy: -155.168417 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -578.514724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.514724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.768757 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.294 local terms energy: -153.299310 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -581.174058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555606 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.001 local terms energy: -155.409219 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -574.224178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664601 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.787 local terms energy: -154.377314 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.168 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -549.904552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.904552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209310 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.004 local terms energy: -131.445998 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -555.319207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.546251 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.001 local terms energy: -143.726394 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -557.438810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.438810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618550 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.296 local terms energy: -144.407231 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.806 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -602.314989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.314989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.468478 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.004 local terms energy: -169.132659 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.128 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -603.104742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.104742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366421 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.001 local terms energy: -158.554189 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -597.852311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166635 (E_RNA) where: Base-Base interactions energy: -439.850 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.003 local terms energy: -158.313475 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -583.359562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566229 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.001 local terms energy: -157.105877 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.476 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -587.498041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801258 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.559003 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -572.795068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393400 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -150.963987 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -566.190936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.190936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.494156 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.002 local terms energy: -138.514797 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -565.573265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.573265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790242 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.001 local terms energy: -149.853390 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -559.868926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.868926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.117465 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.012 local terms energy: -135.841826 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -548.791409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.791409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263778 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -135.073484 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.425692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.425692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.476652 (E_RNA) where: Base-Base interactions energy: -448.347 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.005 local terms energy: -158.124616 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -597.849140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998257 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.001 local terms energy: -161.324150 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -601.028678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.028678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129800 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.003 local terms energy: -165.683918 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.101 (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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -585.602700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965161 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.041 local terms energy: -157.380629 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -589.887124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.887124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117167 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.010 local terms energy: -157.359709 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -568.073014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520231 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.006 local terms energy: -144.853730 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -48.909 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -557.424374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022881 (E_RNA) where: Base-Base interactions energy: -410.367 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.003 local terms energy: -147.652527 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.511 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -565.840669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290122 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.580 local terms energy: -151.511632 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -564.018019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169596 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.360 local terms energy: -142.780483 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -557.547910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.547910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.190623 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.000 local terms energy: -151.082512 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -603.413864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.558612 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.002 local terms energy: -162.274812 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.861 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -592.753247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.131998 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.216 local terms energy: -158.173154 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.315 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: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -588.761551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017429 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.001 local terms energy: -155.604373 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -580.763062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.763062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952620 (E_RNA) where: Base-Base interactions energy: -437.526 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.001 local terms energy: -143.425296 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -581.660058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757955 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.004 local terms energy: -152.125018 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.377 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -566.169473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.169473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451396 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.001 local terms energy: -138.266742 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -569.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.863771 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.001 local terms energy: -149.987202 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -548.807810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.807810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192591 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.002 local terms energy: -136.268326 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -549.461931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.118815 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.044 local terms energy: -141.742276 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -556.589572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.589572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993895 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.003 local terms energy: -138.514700 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -599.118433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.118433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154401 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.046 local terms energy: -159.862397 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -606.363916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.480820 (E_RNA) where: Base-Base interactions energy: -447.036 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.003 local terms energy: -159.441807 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -595.687578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860343 (E_RNA) where: Base-Base interactions energy: -438.709 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.000 local terms energy: -157.151160 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -586.610952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.876903 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.002 local terms energy: -149.254434 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -581.926309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.926309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628973 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.001 local terms energy: -153.994078 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -566.662904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.662904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.901547 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.005 local terms energy: -146.724942 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -555.836875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.836875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593607 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.018 local terms energy: -133.727703 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -575.450380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652650 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.005 local terms energy: -148.330020 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -553.182246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.784242 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.011 local terms energy: -135.842493 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -538.998336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.998336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440087 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.007 local terms energy: -137.652146 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -50.972 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: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.795747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999604 (E_RNA) where: Base-Base interactions energy: -447.219 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.010 local terms energy: -158.770577 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -598.153248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.153248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297625 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.001 local terms energy: -160.495370 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -598.668087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.668087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886036 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.017 local terms energy: -160.181496 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -50.234 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -593.939682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058658 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.002 local terms energy: -158.711206 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -590.447915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858415 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.016 local terms energy: -154.356134 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -572.480690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819836 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.001 local terms energy: -141.599268 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -579.467294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.467294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.991851 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.589 local terms energy: -148.636754 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -47.163 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -551.068645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.644964 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.008 local terms energy: -132.090229 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.006 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -543.072330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353785 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.022 local terms energy: -135.865900 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -45.717 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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -533.278431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.278431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735457 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.189 local terms energy: -130.107005 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -45.707 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.898134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.898134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.976854 (E_RNA) where: Base-Base interactions energy: -446.083 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.001 local terms energy: -164.892451 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -606.687975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794592 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.000 local terms energy: -161.517822 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -594.106895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502555 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.122 local terms energy: -155.295023 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.855 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -574.822743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291033 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.005 local terms energy: -148.227356 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -585.604656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.153632 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.002 local terms energy: -155.047141 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -576.472372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764133 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.042 local terms energy: -154.814803 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -577.086318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.086318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698451 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.285 local terms energy: -150.901712 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -52.629 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -537.025619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.025619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.285704 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.008 local terms energy: -124.844619 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -553.925706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.390052 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.342 local terms energy: -147.693286 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -48.270 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -547.796136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.796136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097233 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.002 local terms energy: -130.576592 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.022 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -608.325884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.325884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.537751 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.002 local terms energy: -168.141623 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -610.762917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.861511 (E_RNA) where: Base-Base interactions energy: -441.262 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.001 local terms energy: -169.599164 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.435 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -597.909610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.909610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239652 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.012 local terms energy: -159.794260 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.942 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -587.833501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112851 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -158.065 Base-Backbone interact. energy: 0.026 local terms energy: -170.017952 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -51.328 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: 220 Temperature: 1.100000 Total energy: -581.337408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437091 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.001 local terms energy: -148.748602 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -586.783978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977425 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.083 local terms energy: -149.352488 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -554.357836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.357836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.588974 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.015 local terms energy: -139.263384 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -562.891547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275229 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.134 local terms energy: -140.205170 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -51.203 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -564.985073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255741 (E_RNA) where: Base-Base interactions energy: -417.249 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.000 local terms energy: -148.006669 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -45.372 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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -536.297774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.297774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.455215 (E_RNA) where: Base-Base interactions energy: -406.723 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.160 local terms energy: -129.572426 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -50.137 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: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -607.870721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.870721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.876745 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.000 local terms energy: -158.949944 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -598.748523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818308 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.037 local terms energy: -164.197219 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -597.092153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.092153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398729 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.157 local terms energy: -158.629085 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -577.697409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.697409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.880577 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.006 local terms energy: -162.562901 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -577.153284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429166 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -146.661455 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -589.327785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.327785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905380 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.002 local terms energy: -158.850847 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -559.256558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.256558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944316 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.000 local terms energy: -145.803762 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.265 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -565.720484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874062 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.004 local terms energy: -145.946638 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -558.607339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.607339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.162196 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.008 local terms energy: -154.301238 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -538.730876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.085391 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.241 local terms energy: -134.693561 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -607.739471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.739471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.806424 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.047 local terms energy: -167.017562 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -51.443 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: 222 Temperature: 0.950000 Total energy: -603.009994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.248355 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.003 local terms energy: -160.392996 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -601.087514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.612840 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.213 local terms energy: -169.789530 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.324 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -579.204550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.204550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.320809 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.290 local terms energy: -153.294207 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -588.058781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.058781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413154 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.025 local terms energy: -161.187471 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -575.837447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.219985 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.160 local terms energy: -149.847388 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -572.263309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790466 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.003 local terms energy: -138.474883 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -569.924484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.924484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080235 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.000 local terms energy: -153.043712 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -565.181144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.181144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435693 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.004 local terms energy: -154.227796 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.120 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -546.955616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.955616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532219 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.002 local terms energy: -135.347254 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -605.160609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499448 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.000 local terms energy: -160.740396 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.423 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -595.399050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.697046 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.013 local terms energy: -158.623174 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -589.727198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045991 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.002 local terms energy: -154.085177 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.971 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -581.863978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.863978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105202 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.042 local terms energy: -161.392635 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -591.979845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.979845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470721 (E_RNA) where: Base-Base interactions energy: -428.987 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.004 local terms energy: -163.479577 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -51.227 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -566.323003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.323003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498661 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.003 local terms energy: -140.480757 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -47.603 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -570.140722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.140722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274594 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.002 local terms energy: -152.163239 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -564.888300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.888300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.714415 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.595 local terms energy: -156.591577 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -553.801092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.801092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187389 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.001 local terms energy: -145.810905 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -543.840433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.840433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185249 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.430 local terms energy: -144.884247 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -603.673366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964563 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.001 local terms energy: -166.722420 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.510 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: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -603.984154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.984154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362384 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.001 local terms energy: -160.418579 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -50.109 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.312398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.312398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096003 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.377 local terms energy: -161.864388 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -47.239 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -589.449922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857239 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.242 local terms energy: -160.745493 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -580.281661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422653 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.217 local terms energy: -153.671947 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -569.602465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846368 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.013 local terms energy: -151.355612 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -565.569495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993475 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.005 local terms energy: -144.906665 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -51.500 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -561.080565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.438683 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -161.354 Base-Backbone interact. energy: 0.227 local terms energy: -146.075792 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.358 (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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -567.420036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.420036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.996387 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.020 local terms energy: -145.239323 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -547.327349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784189 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.085 local terms energy: -147.076953 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -45.889 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: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -596.593781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.880748 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.000 local terms energy: -158.881640 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -600.065743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.469460 (E_RNA) where: Base-Base interactions energy: -447.190 where: short stacking energy: -176.651 Base-Backbone interact. energy: -0.001 local terms energy: -153.278469 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.588 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -581.006605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262529 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.006 local terms energy: -156.625355 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -589.205724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593977 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.000 local terms energy: -155.812900 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -584.922518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191336 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.164 local terms energy: -154.797841 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -572.925273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996063 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.002 local terms energy: -155.565560 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -559.638673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783183 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.001 local terms energy: -145.903168 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -563.200684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331143 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.001 local terms energy: -147.456983 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -559.542420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.542420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088045 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.037 local terms energy: -146.902920 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -545.012977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.012977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674044 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.001 local terms energy: -146.016682 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -613.025593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.025593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.331611 (E_RNA) where: Base-Base interactions energy: -446.865 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.000 local terms energy: -166.466818 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -596.747920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506597 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.015 local terms energy: -168.678690 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -593.574044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.574044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689705 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -158.932179 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.763 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -581.988847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121570 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.004 local terms energy: -153.152846 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -582.820624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408078 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.002 local terms energy: -158.267441 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -569.668011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277595 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.239 local terms energy: -146.021751 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -590.183194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398498 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.000 local terms energy: -160.985292 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -556.577615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.976523 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.176 local terms energy: -139.345609 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.980 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -551.751038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.005054 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.005 local terms energy: -151.990342 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -558.470154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664917 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -157.151 Base-Backbone interact. energy: 1.135 local terms energy: -144.068074 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.755 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -610.448192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.448192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.585542 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.001 local terms energy: -174.097567 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -599.897215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.080341 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.000 local terms energy: -155.996310 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.036 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: 227 Temperature: 1.000000 Total energy: -592.783317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.093786 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.000 local terms energy: -155.820304 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -585.429517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840801 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.239 local terms energy: -147.753647 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -578.247096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905937 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.001 local terms energy: -152.273799 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -583.577472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.577472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919678 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.001 local terms energy: -153.577546 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.342 (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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -574.009693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170678 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.008 local terms energy: -152.676358 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.057 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: 227 Temperature: 1.250000 Total energy: -561.672617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.239252 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -156.914 Base-Backbone interact. energy: 1.054 local terms energy: -150.633500 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -539.706927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.706927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.719098 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.001 local terms energy: -147.871140 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -560.170976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.170976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556371 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.013 local terms energy: -149.815793 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.731504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.731504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832873 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.001 local terms energy: -164.477143 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -47.741 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -605.147935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.219469 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.001 local terms energy: -167.470081 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -598.883695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356414 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.001 local terms energy: -167.915249 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -590.471548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.809224 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.005 local terms energy: -157.196620 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -589.823212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069714 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.340 local terms energy: -156.890430 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -579.267623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.825289 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.001 local terms energy: -152.235737 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -582.367497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780482 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.002 local terms energy: -153.835040 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -557.826583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989764 (E_RNA) where: Base-Base interactions energy: -397.963 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.004 local terms energy: -160.023669 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.161 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -557.858190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.858190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553822 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.005 local terms energy: -145.230595 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.696 (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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -534.963680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.963680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.086747 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.003 local terms energy: -138.128845 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -45.783 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: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -602.562196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935940 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.242 local terms energy: -166.434177 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -612.563051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.563051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.828684 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.293 local terms energy: -174.597826 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -588.733977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873912 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.042 local terms energy: -155.450790 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -588.624714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.624714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.030287 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.036 local terms energy: -164.556162 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -581.433558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789047 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.122 local terms energy: -168.773961 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -574.995114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878783 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.000 local terms energy: -154.815353 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -573.336952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965982 (E_RNA) where: Base-Base interactions energy: -417.045 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.003 local terms energy: -156.918328 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.972 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -563.283993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.433476 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.012 local terms energy: -147.103672 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.211 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: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -547.596833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.315355 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.501 local terms energy: -135.595727 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -536.608416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.330587 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.457 local terms energy: -146.378196 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -612.241450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.241450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.542955 (E_RNA) where: Base-Base interactions energy: -443.649 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.160 local terms energy: -168.734388 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -596.160605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349662 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -162.689765 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -49.314 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: 230 Temperature: 1.000000 Total energy: -601.764135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.764135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976693 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.001 local terms energy: -164.965180 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -586.467485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623643 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.001 local terms energy: -149.065856 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -584.987089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.987089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.262856 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.001 local terms energy: -154.588236 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -577.876428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341324 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.242 local terms energy: -162.693929 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -581.361921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.361921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857733 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.212 local terms energy: -157.592139 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -566.848279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.848279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.205591 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.590 local terms energy: -149.504557 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.694 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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -541.733490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.733490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.357884 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.036 local terms energy: -128.560165 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -542.409535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.409535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723024 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.005 local terms energy: -137.430775 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.966205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.027231 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.000 local terms energy: -164.860904 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.531 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -606.363454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.458394 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.001 local terms energy: -167.971695 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -590.752494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065482 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.169 local terms energy: -160.546059 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -591.721674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950054 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.239 local terms energy: -157.299707 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -584.333867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687757 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.000 local terms energy: -163.014260 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -574.661894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.661894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841074 (E_RNA) where: Base-Base interactions energy: -429.496 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.217 local terms energy: -145.127760 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -571.341789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.341789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479908 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.075 local terms energy: -155.541748 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -577.671591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.876814 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.009 local terms energy: -157.927806 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -559.935822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.935822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404108 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.008 local terms energy: -146.280174 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -536.333174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.333174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793196 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -150.310 Base-Backbone interact. energy: 0.610 local terms energy: -131.889630 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -611.486067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.486067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.734483 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.631 local terms energy: -166.599062 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -51.156 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -607.455170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.455170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.575086 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.000 local terms energy: -171.768725 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -594.196135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264068 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.001 local terms energy: -155.431180 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -585.185593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265371 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.239 local terms energy: -162.681888 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -576.815546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.815546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149776 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.001 local terms energy: -151.088804 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -569.310903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.310903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465275 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.001 local terms energy: -144.132612 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -568.141188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487282 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.002 local terms energy: -151.904308 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -561.217725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.384028 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.003 local terms energy: -141.244349 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -47.985 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: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -552.978805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.978805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.694618 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.025 local terms energy: -143.656051 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -542.796188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.796188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.360745 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -155.597 Base-Backbone interact. energy: 0.320 local terms energy: -140.979391 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -48.299 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -616.477284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.477284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.650951 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.001 local terms energy: -171.723768 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -53.363 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -605.054727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.054727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268170 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.005 local terms energy: -161.726408 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -595.459384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.702861 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.587 local terms energy: -157.168515 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -48.110 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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -583.654578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101675 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.217 local terms energy: -159.644617 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.447 (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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -572.515441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.515441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.718424 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.001 local terms energy: -143.537301 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -579.000453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.269746 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.293 local terms energy: -156.883996 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.381 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -561.423016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.715378 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.295 local terms energy: -139.198020 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -553.264548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868188 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.174 local terms energy: -146.035661 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -561.176407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684112 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.000 local terms energy: -150.033839 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.925 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -539.101227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.101227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.454634 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.003 local terms energy: -141.565710 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -600.423694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.423694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644954 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.001 local terms energy: -151.057611 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.407418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798760 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.000 local terms energy: -168.726573 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -599.560101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.691787 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.006 local terms energy: -162.704048 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -51.166 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -577.508601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.508601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.758474 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.002 local terms energy: -146.900628 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -590.694303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.694303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981997 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.001 local terms energy: -158.124194 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -566.166752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557068 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -161.524 Base-Backbone interact. energy: 0.267 local terms energy: -149.497071 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -564.091880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.091880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500358 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.280 local terms energy: -149.117557 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -556.275086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488443 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -140.938178 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -562.858026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562948 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.001 local terms energy: -146.498193 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -533.877329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.877329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.156708 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.635 local terms energy: -131.100909 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -45.370 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.624118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.624118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.787840 (E_RNA) where: Base-Base interactions energy: -444.696 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.002 local terms energy: -165.089537 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -603.279289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.279289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556591 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.280 local terms energy: -169.544120 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -595.623436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.026812 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.001 local terms energy: -156.391315 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -584.874923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.874923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074645 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.168 local terms energy: -147.471066 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -580.410150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585945 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.003 local terms energy: -158.068729 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -574.751369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.751369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818405 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.011 local terms energy: -148.830391 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.256 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -559.181746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.785808 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.002 local terms energy: -145.105058 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -47.544 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: 235 Temperature: 1.250000 Total energy: -567.456952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552691 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.015 local terms energy: -136.390296 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.033 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -548.336737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.336737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.895980 (E_RNA) where: Base-Base interactions energy: -399.618 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.445 local terms energy: -148.833172 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -538.488811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.488811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.045097 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.003 local terms energy: -131.754975 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -615.883868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.883868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.140612 (E_RNA) where: Base-Base interactions energy: -454.440 where: short stacking energy: -176.603 Base-Backbone interact. energy: -0.041 local terms energy: -161.659297 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -51.793 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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -603.917942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.188353 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.000 local terms energy: -163.559020 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -48.302 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -599.444831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.444831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772339 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.002 local terms energy: -162.080388 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -595.405072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467846 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.003 local terms energy: -161.605969 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.896 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -581.240599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663771 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.001 local terms energy: -152.304593 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -571.730891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978215 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.003 local terms energy: -154.102262 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -557.252788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.776716 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.159 local terms energy: -136.441617 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -560.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084921 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.124 local terms energy: -141.330478 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.748 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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -544.708326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.708326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.834389 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.033 local terms energy: -136.243812 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -544.065404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.065404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.706920 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.001 local terms energy: -143.894158 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -610.986133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.986133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.173856 (E_RNA) where: Base-Base interactions energy: -446.497 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.007 local terms energy: -164.669961 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -604.182400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.409944 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.004 local terms energy: -167.151721 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -598.072927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491763 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.000 local terms energy: -172.000735 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -50.043 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -594.378284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414989 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.006 local terms energy: -152.634457 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -572.102485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527314 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.002 local terms energy: -156.496097 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -579.052259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.052259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699679 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.023 local terms energy: -156.069713 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.877 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -568.413054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850640 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.002 local terms energy: -145.930970 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.100 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -552.155106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.155106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.779397 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -155.457 Base-Backbone interact. energy: 0.703 local terms energy: -150.363225 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -558.458621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672768 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.002 local terms energy: -129.889417 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -49.087 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -540.182856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992074 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.044 local terms energy: -143.995964 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -616.130379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.130379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.328668 (E_RNA) where: Base-Base interactions energy: -449.537 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.042 local terms energy: -166.749276 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -603.993829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.993829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184322 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.001 local terms energy: -171.463429 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -52.746 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -602.776439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.776439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901743 (E_RNA) where: Base-Base interactions energy: -442.175 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.000 local terms energy: -160.726279 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.638 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: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -592.096006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306788 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.167 local terms energy: -154.555463 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -583.712486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.956715 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.001 local terms energy: -163.177646 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -49.556 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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -566.907541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.907541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065588 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.301 local terms energy: -152.095700 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -574.541412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669554 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.045 local terms energy: -143.921559 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -575.474058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975193 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.002 local terms energy: -156.861467 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -551.687636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919204 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.009 local terms energy: -140.246553 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -543.564826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.827713 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.001 local terms energy: -128.031285 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -612.700150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.700150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.819721 (E_RNA) where: Base-Base interactions energy: -448.405 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.001 local terms energy: -164.413601 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -614.248495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.248495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596937 (E_RNA) where: Base-Base interactions energy: -444.452 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.002 local terms energy: -170.143178 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -597.829745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.829745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894923 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.002 local terms energy: -168.359700 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.752 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: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -589.135009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665893 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.122 local terms energy: -158.013435 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -586.393933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.572424 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.000 local terms energy: -156.393915 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -575.260440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449959 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.080 local terms energy: -148.357563 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -46.623 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: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -570.815827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029122 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.001 local terms energy: -149.799926 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -560.595997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.595997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420606 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.280 local terms energy: -144.925927 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -567.591226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980006 (E_RNA) where: Base-Base interactions energy: -422.742 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.001 local terms energy: -145.237514 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -539.507175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.507175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077307 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.047 local terms energy: -125.563311 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -608.197975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.197975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.511093 (E_RNA) where: Base-Base interactions energy: -443.813 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.000 local terms energy: -164.697878 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -607.337861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.337861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.580629 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.156 local terms energy: -168.690788 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -591.669755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886992 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.001 local terms energy: -157.717640 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.679 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -589.060589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.448165 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.001 local terms energy: -153.360382 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -586.421008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.421008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.806797 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.001 local terms energy: -151.409973 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -570.029570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.029570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313403 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.000 local terms energy: -149.608970 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -557.711225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.042306 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.001 local terms energy: -136.087186 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.032 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -554.189150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.189150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033621 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.000 local terms energy: -148.891131 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -556.377290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.377290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008555 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.001 local terms energy: -139.136196 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -47.703 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: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -554.072384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504622 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.003 local terms energy: -137.766234 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -607.146113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320404 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.157 local terms energy: -170.462987 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.621 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: 241 Temperature: 0.950000 Total energy: -598.088363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.088363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332997 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.001 local terms energy: -159.064862 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -599.850159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465113 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.000 local terms energy: -165.782800 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -583.081249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.081249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582035 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.002 local terms energy: -156.548754 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -47.347 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: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -586.501067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.501067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729649 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.002 local terms energy: -156.147903 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.410 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: 241 Temperature: 1.150000 Total energy: -575.196806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381770 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.012 local terms energy: -158.596976 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -577.078006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.078006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380943 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.212 local terms energy: -155.296925 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -562.559592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984318 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.580 local terms energy: -135.220040 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -46.844 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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -550.322558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.322558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622495 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.002 local terms energy: -134.565560 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -46.882 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -559.601145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.601145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.847821 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.001 local terms energy: -146.087170 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -600.554593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866970 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.240 local terms energy: -154.346312 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -599.520795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.520795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737198 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.002 local terms energy: -161.756998 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -587.750240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969675 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.006 local terms energy: -158.377694 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -595.137432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.137432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.324153 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.004 local terms energy: -158.108546 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.713 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -577.110085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529395 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.009 local terms energy: -147.948673 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -573.791529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170511 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.002 local terms energy: -157.912981 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -566.602426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.602426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.959108 (E_RNA) where: Base-Base interactions energy: -431.085 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.008 local terms energy: -135.866400 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -565.255592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648218 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -156.792 Base-Backbone interact. energy: 0.563 local terms energy: -151.861438 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -560.816711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093256 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.041 local terms energy: -143.485596 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -543.468721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.468721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.575850 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.004 local terms energy: -133.945675 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.107 (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: 243 Temperature: 0.900000 Total energy: -602.166533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.166533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376263 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.000 local terms energy: -155.812969 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -599.734459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078176 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.003 local terms energy: -161.797973 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -601.336421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515107 (E_RNA) where: Base-Base interactions energy: -442.199 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.001 local terms energy: -159.315446 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -597.905404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042461 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.001 local terms energy: -159.622342 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -589.632465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.882003 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.413 local terms energy: -159.540193 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.678 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: 243 Temperature: 1.150000 Total energy: -570.695988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.045437 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.024 local terms energy: -147.063306 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -568.758808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.758808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321911 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.047 local terms energy: -150.972137 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -566.264049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905009 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.042 local terms energy: -150.133664 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -562.128343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.128343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629945 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.004 local terms energy: -146.559798 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -48.402 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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -536.968118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.968118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535457 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.590 local terms energy: -126.475987 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.682630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.950957 (E_RNA) where: Base-Base interactions energy: -448.583 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.084 local terms energy: -161.284251 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.233 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -605.298948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456321 (E_RNA) where: Base-Base interactions energy: -448.533 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.003 local terms energy: -156.920380 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -591.141437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.141437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328535 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.049 local terms energy: -160.767067 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -585.480593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.480593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900396 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.027 local terms energy: -152.862750 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -583.075780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505043 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.004 local terms energy: -155.022339 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -50.184 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: 244 Temperature: 1.150000 Total energy: -569.911625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.024356 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.614 local terms energy: -146.308434 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -576.238348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.238348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085277 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.742243 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -49.816 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -555.086209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225850 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.020 local terms energy: -142.260041 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -568.290160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661992 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.008 local terms energy: -151.660553 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -558.715961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.715961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394020 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.212 local terms energy: -146.076920 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -613.605067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.605067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.813568 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -173.556 Base-Backbone interact. energy: -0.280 local terms energy: -169.693173 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -51.550 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: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -610.979278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.979278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204998 (E_RNA) where: Base-Base interactions energy: -447.309 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.005 local terms energy: -163.891241 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -590.658487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.658487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.761678 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -162.180 Base-Backbone interact. energy: 2.163 local terms energy: -162.950676 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -51.612 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -587.468640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690311 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.001 local terms energy: -160.495085 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -583.865813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.865813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054283 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -163.736 Base-Backbone interact. energy: 0.392 local terms energy: -150.219794 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -576.744997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003539 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.004 local terms energy: -150.666923 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -573.754771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.754771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072325 (E_RNA) where: Base-Base interactions energy: -419.254 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.001 local terms energy: -154.817589 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.567 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -575.627023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.232222 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.000 local terms energy: -158.199532 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -560.292937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614280 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.002 local terms energy: -147.418249 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.507 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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -557.492075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590529 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.006 local terms energy: -135.503304 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.916 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -613.232343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.232343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.569748 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.238 local terms energy: -168.795436 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.694 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -602.325382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.325382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356139 (E_RNA) where: Base-Base interactions energy: -442.167 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.240 local terms energy: -159.948970 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.337 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -593.736087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038736 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.002 local terms energy: -159.995861 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -583.558477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864160 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.125 local terms energy: -156.459557 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -572.530714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.530714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.899415 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.577 local terms energy: -148.595683 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -49.805 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -572.962820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182877 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.000 local terms energy: -146.156426 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.220 (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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -581.518637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.518637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.569566 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.003 local terms energy: -151.164892 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -559.044879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353627 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.001 local terms energy: -142.515803 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -562.541476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.541476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.708940 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.290 local terms energy: -144.158846 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -537.433862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.433862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929924 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.028 local terms energy: -129.467202 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -618.242366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.242366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.393307 (E_RNA) where: Base-Base interactions energy: -447.836 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.000 local terms energy: -170.557253 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -606.370161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422668 (E_RNA) where: Base-Base interactions energy: -444.489 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.002 local terms energy: -161.931594 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -590.760112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.989567 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.004 local terms energy: -155.848883 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -598.034630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270767 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.122 local terms energy: -165.696422 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -586.718390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.125270 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.012 local terms energy: -143.387984 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -573.271640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.271640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431591 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.159 local terms energy: -149.308800 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -567.848318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.848318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211914 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.161 local terms energy: -147.039564 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -580.193485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535111 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.001 local terms energy: -151.304762 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.342 (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: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -538.124575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.124575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.086141 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.026 local terms energy: -134.128544 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -544.886015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754324 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.282 local terms energy: -137.624800 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -617.329447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.329447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.459108 (E_RNA) where: Base-Base interactions energy: -447.522 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.003 local terms energy: -169.933542 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -594.709809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833083 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.003 local terms energy: -157.376486 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -599.961992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.249834 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.002 local terms energy: -169.437499 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -587.538041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.140815 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.001 local terms energy: -147.639774 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -51.650 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -573.831795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.922878 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.130 local terms energy: -151.078467 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -574.964726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.614001 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -153.923349 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -565.940400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161254 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.000 local terms energy: -151.351080 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -559.208472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882342 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.045 local terms energy: -145.629355 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -46.460 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: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -553.932408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.539366 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.006 local terms energy: -148.640297 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -561.331329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.825072 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.002 local terms energy: -146.206385 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -49.523 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -605.245448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.330180 (E_RNA) where: Base-Base interactions energy: -440.613 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.578 local terms energy: -164.139460 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.325 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -612.318294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554476 (E_RNA) where: Base-Base interactions energy: -449.133 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.001 local terms energy: -163.420722 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.814250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047975 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.000 local terms energy: -159.279818 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -589.560793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869599 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.001 local terms energy: -157.743381 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -581.516931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687158 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.002 local terms energy: -147.252042 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -585.788570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.788570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073535 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.005 local terms energy: -159.077748 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -567.608644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.608644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085038 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.331 local terms energy: -152.500106 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -573.414084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897947 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.000 local terms energy: -148.992750 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -568.374302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.374302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.845940 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.491 local terms energy: -145.024665 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -551.028204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.028204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.874732 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -159.057 Base-Backbone interact. energy: 1.078 local terms energy: -137.779540 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -46.714 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -613.982651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.982651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.133514 (E_RNA) where: Base-Base interactions energy: -447.290 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.042 local terms energy: -168.438132 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -593.593903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.679766 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.221 local terms energy: -157.469954 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -602.104209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.104209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.361844 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.001 local terms energy: -158.931536 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -590.429347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921324 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.012 local terms energy: -161.394995 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.100 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -587.427325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064626 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.001 local terms energy: -154.625395 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -576.675873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.988934 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.001 local terms energy: -153.823296 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -570.575711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.575711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.860552 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.280 local terms energy: -145.134643 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -563.951324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.951324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318879 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.001 local terms energy: -144.000156 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -550.208903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644190 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.089 local terms energy: -146.301331 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -43.832 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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -549.460002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.460002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.813477 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.616 local terms energy: -147.680544 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -620.901806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.901806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.975968 (E_RNA) where: Base-Base interactions energy: -451.360 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.001 local terms energy: -169.844481 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -603.069501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220337 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.001 local terms energy: -161.777612 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -587.480247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.480247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754995 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.001 local terms energy: -153.135269 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.001 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.257115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775674 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.128 local terms energy: -142.563646 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -592.437183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.814616 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.240 local terms energy: -165.880202 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -576.719006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017972 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.000 local terms energy: -147.216815 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -575.607668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014462 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.007 local terms energy: -150.220621 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -564.378334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779214 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.006 local terms energy: -153.348769 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -558.426527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793118 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.294 local terms energy: -154.021599 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.388 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -550.731459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.055191 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.046 local terms energy: -139.826522 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.206892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.371884 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.082 local terms energy: -162.333188 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.110 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -610.116662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.116662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635226 (E_RNA) where: Base-Base interactions energy: -440.428 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.000 local terms energy: -170.206764 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -52.104 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: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -601.139844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417588 (E_RNA) where: Base-Base interactions energy: -435.945 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.289 local terms energy: -165.183803 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.099 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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -593.398271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.398271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499634 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.002 local terms energy: -159.185536 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -580.718092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924828 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.124 local terms energy: -148.374868 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -592.743840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.743840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269834 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.003 local terms energy: -171.013597 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -576.735150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.735150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.969268 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.002 local terms energy: -145.690751 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.248 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: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -568.512681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637639 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.158 local terms energy: -142.798977 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -51.493 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -555.578920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.976097 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.004 local terms energy: -132.960387 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -541.487320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.299514 (E_RNA) where: Base-Base interactions energy: -404.645 where: short stacking energy: -153.166 Base-Backbone interact. energy: 0.349 local terms energy: -138.004314 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.793041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.793041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.955236 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.001 local terms energy: -167.854045 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -597.865419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.319719 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -168.437 Base-Backbone interact. energy: 0.656 local terms energy: -165.907621 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.672 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: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -604.092771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.176857 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.001 local terms energy: -168.610085 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -591.506961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888514 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.005 local terms energy: -161.689183 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.896 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: 253 Temperature: 1.100000 Total energy: -588.097736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463424 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.004 local terms energy: -156.956433 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -49.136 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -576.206205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470434 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.002 local terms energy: -155.661989 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -49.277 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: 253 Temperature: 1.200000 Total energy: -569.788509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938620 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.016 local terms energy: -143.656557 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.010 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -569.817669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.817669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940353 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.000 local terms energy: -154.959217 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -558.237897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048431 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.001 local terms energy: -144.874337 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -546.865821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435268 (E_RNA) where: Base-Base interactions energy: -400.880 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.002 local terms energy: -146.553372 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -48.216 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -609.834391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.834391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933753 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.002 local terms energy: -169.112623 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -50.107 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -599.720004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.720004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158735 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.003 local terms energy: -165.360881 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -590.158170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.158170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038638 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.008 local terms energy: -161.971844 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -587.864121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067597 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.042 local terms energy: -159.812649 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -572.420772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.420772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205166 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -147.404341 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.241 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: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -581.758540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.758540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152438 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.126 local terms energy: -150.294934 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -50.273 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: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -553.966311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.455767 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.041 local terms energy: -138.662414 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -48.946 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -567.661377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817389 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.002 local terms energy: -152.280802 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -550.494500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.027962 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.001 local terms energy: -136.226934 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -521.140328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.140328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831211 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -151.354 Base-Backbone interact. energy: -0.000 local terms energy: -134.039901 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -47.716 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -613.197303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.197303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.297485 (E_RNA) where: Base-Base interactions energy: -445.725 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.002 local terms energy: -167.570446 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -49.754 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -599.859649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.859649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.865051 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.004 local terms energy: -162.199978 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -595.230955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.335846 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.005 local terms energy: -159.808443 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -582.220755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754715 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.005 local terms energy: -153.821601 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -583.280074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.280074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.518193 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.213 local terms energy: -154.658458 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -583.741054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177461 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.003 local terms energy: -151.301659 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -568.437295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633074 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.044 local terms energy: -150.521859 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -48.231 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -554.059596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796128 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.004 local terms energy: -149.191659 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -554.830238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.830238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.374126 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.002 local terms energy: -144.812192 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.623 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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -543.465707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.465707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594378 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.292 local terms energy: -146.930228 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -609.050432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.050432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.264411 (E_RNA) where: Base-Base interactions energy: -448.131 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.004 local terms energy: -161.439328 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -601.425676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701298 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.083 local terms energy: -166.180028 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -589.692467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973826 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.001 local terms energy: -155.008914 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -587.687311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766461 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.010 local terms energy: -152.546146 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.531 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -578.376961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.376961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842940 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.000 local terms energy: -156.861568 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.466 (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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -588.761452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255509 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.007 local terms energy: -157.441644 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.182 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: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -566.381581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869429 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.001 local terms energy: -144.617088 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.067 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -554.682103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.305523 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.799 local terms energy: -145.275609 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -561.640050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.640050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060042 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.005 local terms energy: -147.190750 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -555.219739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.219739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481618 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.001 local terms energy: -143.184506 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -48.046 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -610.528064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.528064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.678112 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.002 local terms energy: -167.731147 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.301 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -607.719371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.719371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.903962 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.575 local terms energy: -160.959081 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -584.997802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.997802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174798 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.003 local terms energy: -156.592349 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -583.704824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977717 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.499 local terms energy: -161.271717 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -48.613 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -584.155654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.155654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.472784 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.002 local terms energy: -155.461791 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -572.781014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.082407 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.005 local terms energy: -153.947667 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.898 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: -564.861542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.183254 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.002 local terms energy: -150.064813 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.125 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -543.747723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.747723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.019984 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.033 local terms energy: -138.840599 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -550.732329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.732329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.195649 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.011 local terms energy: -147.769560 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -563.939572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388149 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.013 local terms energy: -142.137434 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -608.918053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.918053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.160545 (E_RNA) where: Base-Base interactions energy: -447.188 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.972019 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.938 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -604.909355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.909355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.215299 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.000 local terms energy: -169.557651 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.306 (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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -597.688596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.688596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845188 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.002 local terms energy: -163.153150 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -588.535853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746647 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.010 local terms energy: -157.523014 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -585.370737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559703 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.021 local terms energy: -153.916729 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.600 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -568.734723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.976586 (E_RNA) where: Base-Base interactions energy: -421.631 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.239 local terms energy: -147.106027 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -545.586384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.109911 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.014 local terms energy: -141.730664 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -556.070833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.394327 (E_RNA) where: Base-Base interactions energy: -422.027 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.002 local terms energy: -134.365154 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.822 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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -560.201077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612456 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.004 local terms energy: -148.382145 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -47.891 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: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -546.871649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485741 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.012 local terms energy: -146.029324 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -44.616 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -609.156652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.433565 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -178.670 Base-Backbone interact. energy: -0.001 local terms energy: -163.991232 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -605.265639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.265639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.467337 (E_RNA) where: Base-Base interactions energy: -443.142 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.001 local terms energy: -164.531092 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -598.532617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.532617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636089 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.008 local terms energy: -169.950979 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -47.720 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -591.148744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313161 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.008 local terms energy: -154.076144 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.072 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: 259 Temperature: 1.100000 Total energy: -578.605767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.605767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.090265 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.290 local terms energy: -141.584330 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -582.281225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943936 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.001 local terms energy: -149.501156 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -533.459840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.459840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.725653 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.103 local terms energy: -132.737950 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -553.737031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304917 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.001 local terms energy: -142.792812 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -563.517979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.007881 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.578 local terms energy: -152.524630 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -560.457571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.457571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.003051 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.042 local terms energy: -150.240716 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.603 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: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -606.224129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.224129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418558 (E_RNA) where: Base-Base interactions energy: -446.036 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.001 local terms energy: -160.381405 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.716 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: 260 Temperature: 0.950000 Total energy: -594.239390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.239390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503323 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.169 local terms energy: -157.907251 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -47.613 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -591.414127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498387 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.076 local terms energy: -161.524390 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.033 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -584.263363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502143 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.012 local terms energy: -158.184888 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -587.386755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.792275 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.139 local terms energy: -154.669451 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -574.902452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.094424 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.002 local terms energy: -150.086814 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -566.832380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.832380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.157668 (E_RNA) where: Base-Base interactions energy: -412.033 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.002 local terms energy: -155.123280 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -529.979374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.979374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.318322 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.207 local terms energy: -139.982649 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -559.819603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.819603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082862 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.005 local terms energy: -142.185244 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -549.000377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.215164 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.148 local terms energy: -138.618483 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -611.067084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.528429 (E_RNA) where: Base-Base interactions energy: -439.636 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.591 local terms energy: -171.301718 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -594.797352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.165719 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.015 local terms energy: -161.977544 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -600.583255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.583255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933294 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.009 local terms energy: -159.410297 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.263 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -596.321500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640612 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.000 local terms energy: -163.208381 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -580.304272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.304272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579927 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.007 local terms energy: -154.149557 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -565.966227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461542 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.017 local terms energy: -133.871752 where: bonds (distance) C4'-P energy: -7.662 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -44.220 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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -569.472625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.472625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.970813 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.044 local terms energy: -139.105161 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -47.531 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -561.021537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545581 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.042 local terms energy: -147.165716 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -515.151993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.151993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572274 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.652 local terms energy: -136.827752 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -540.335318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.335318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.895897 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.001 local terms energy: -135.953167 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -605.295061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462394 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.000 local terms energy: -169.520156 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -596.112003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.112003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581259 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.008 local terms energy: -166.143765 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -47.912 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: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -609.750777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.750777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.878768 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.000 local terms energy: -168.848371 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -598.527723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.736943 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.001 local terms energy: -166.402941 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -52.450 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: 262 Temperature: 1.100000 Total energy: -577.214802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575115 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.229 local terms energy: -149.198040 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -572.464007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520837 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.016 local terms energy: -145.970541 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -45.469 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -576.617949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.755653 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.001 local terms energy: -147.717421 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -565.324193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624951 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.133 local terms energy: -142.358968 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -50.782 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: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -568.811696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968340 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.003 local terms energy: -143.897594 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.609 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -519.694432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.694432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.039126 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.103 local terms energy: -128.092497 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -607.797042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.964109 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.045 local terms energy: -168.698389 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -604.539924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860509 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.002 local terms energy: -163.522218 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -602.116901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.116901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.556074 (E_RNA) where: Base-Base interactions energy: -438.547 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.001 local terms energy: -164.008115 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -596.621392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937208 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -162.715719 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.917 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: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -575.968881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366093 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.001 local terms energy: -144.381767 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.958 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -574.142441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256988 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -150.949504 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -563.118855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479009 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.030 local terms energy: -146.244162 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -561.620868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.823403 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.002 local terms energy: -140.536488 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -549.722718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853817 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -157.663 Base-Backbone interact. energy: 1.620 local terms energy: -129.984529 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -548.184759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.184759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.478796 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.015 local terms energy: -144.812478 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -614.094014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.094014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.343318 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.001 local terms energy: -168.303997 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -53.234 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: 264 Temperature: 0.950000 Total energy: -608.755521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.755521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118541 (E_RNA) where: Base-Base interactions energy: -449.114 where: short stacking energy: -174.870 Base-Backbone interact. energy: -0.005 local terms energy: -159.999070 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.033 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -582.120433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348994 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.199 local terms energy: -158.430840 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -586.680072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.892445 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.002 local terms energy: -152.956659 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -570.523440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.523440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.122704 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.002 local terms energy: -156.832399 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.636 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -578.515227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.515227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621722 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.000 local terms energy: -156.788515 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.155 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -576.600965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.186430 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.159 local terms energy: -153.035592 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -47.938 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: 264 Temperature: 1.250000 Total energy: -559.492897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.020379 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.003 local terms energy: -147.875172 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -45.841 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -548.352732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.827933 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -150.723 Base-Backbone interact. energy: 1.326 local terms energy: -154.011665 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -553.444996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.856969 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.044 local terms energy: -146.388824 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -613.865851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.865851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.325412 (E_RNA) where: Base-Base interactions energy: -442.501 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.000 local terms energy: -171.824116 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -51.990 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -588.630052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147582 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.005 local terms energy: -157.735911 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -600.293166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384294 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.282 local terms energy: -159.699077 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -591.466131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.492262 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.002 local terms energy: -153.662878 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -588.112659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415602 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.002 local terms energy: -147.557551 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -580.570163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709997 (E_RNA) where: Base-Base interactions energy: -429.356 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.011 local terms energy: -151.342401 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -571.533314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678940 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.002 local terms energy: -147.938783 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -549.164993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.164993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832212 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.059 local terms energy: -143.306977 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -542.587569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.587569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751792 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.043 local terms energy: -133.011993 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -545.204067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.204067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170196 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.125 local terms energy: -152.780584 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -46.802 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -610.539356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.539356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746247 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.005 local terms energy: -169.147984 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.173687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393396 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.001 local terms energy: -164.135426 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -52.002 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: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -588.497314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.497314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588122 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.305 local terms energy: -153.713162 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -591.430091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583454 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.001 local terms energy: -155.974406 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -45.604 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: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -582.453032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711592 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.003 local terms energy: -147.509799 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -570.834891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172206 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.011 local terms energy: -147.022776 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -46.913 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -565.368598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966897 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.001 local terms energy: -153.868507 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -556.649693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.649693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253685 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -161.022 Base-Backbone interact. energy: 1.202 local terms energy: -134.815135 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -547.674935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.674935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917632 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.005 local terms energy: -136.225300 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.937 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -534.140990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.140990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225755 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.158 local terms energy: -147.945619 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -622.000370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.000370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.326973 (E_RNA) where: Base-Base interactions energy: -446.062 where: short stacking energy: -177.761 Base-Backbone interact. energy: -0.574 local terms energy: -176.076446 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.098468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232010 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.042 local terms energy: -163.335017 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -594.044686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.044686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360948 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.001 local terms energy: -164.047689 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -591.892843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.892843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228413 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.001 local terms energy: -161.602799 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -51.910 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -579.332481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183084 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.007 local terms energy: -146.885676 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -45.620 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -569.241125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540045 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.002 local terms energy: -145.222242 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -570.654338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.654338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856558 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.165 local terms energy: -139.178705 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -551.123813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291327 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.015 local terms energy: -147.224002 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -549.702454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894792 (E_RNA) where: Base-Base interactions energy: -411.074 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.001 local terms energy: -139.737761 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -534.736892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.207986 (E_RNA) where: Base-Base interactions energy: -405.739 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.284 local terms energy: -129.185362 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -607.258375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.258375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500008 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -176.049 Base-Backbone interact. energy: -0.002 local terms energy: -159.823640 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -608.582509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851143 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.007 local terms energy: -164.148433 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.269 (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: 268 Temperature: 1.000000 Total energy: -582.850860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.850860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653668 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -159.543300 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -587.798955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.798955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.011976 (E_RNA) where: Base-Base interactions energy: -438.097 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.016 local terms energy: -150.000527 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -576.709394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.709394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075601 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.041 local terms energy: -151.719452 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -578.389128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.389128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.715307 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.289 local terms energy: -153.727041 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -564.513516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801669 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.004 local terms energy: -143.885319 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.129 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -554.749495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.749495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.288420 (E_RNA) where: Base-Base interactions energy: -408.709 where: short stacking energy: -153.854 Base-Backbone interact. energy: 0.380 local terms energy: -148.294990 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -550.606468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.201204 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.456 local terms energy: -130.633642 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -528.459209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.459209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.791973 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -148.296 Base-Backbone interact. energy: -0.214 local terms energy: -131.500679 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -604.617454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.617454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695697 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -175.927 Base-Backbone interact. energy: -0.001 local terms energy: -162.622312 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.854 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -604.895905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.895905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238054 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.001 local terms energy: -166.636509 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -593.288993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478797 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.001 local terms energy: -161.736161 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.659 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: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -584.516307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.795618 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.005 local terms energy: -152.700710 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.279 (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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -586.117689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.589283 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.213 local terms energy: -153.411096 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -575.688150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182042 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.001 local terms energy: -144.439177 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.539 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -575.071502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345637 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.037 local terms energy: -151.887046 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -49.007 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -562.571175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149736 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.280 local terms energy: -149.077580 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.246 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -542.944577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.944577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.262585 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.732 local terms energy: -131.811896 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -532.179388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.179388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.676001 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.005 local terms energy: -134.204562 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -45.564 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.087225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.087225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.368423 (E_RNA) where: Base-Base interactions energy: -450.653 where: short stacking energy: -175.787 Base-Backbone interact. energy: -0.212 local terms energy: -159.503032 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -600.713839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.827468 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.001 local terms energy: -165.745045 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.819148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.189564 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.578 local terms energy: -167.935410 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -586.979675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.306249 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.002 local terms energy: -147.091069 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.636 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -579.911047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806258 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.157 local terms energy: -161.564721 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -582.000997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.630550 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.042 local terms energy: -156.794025 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.829 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -566.624157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857153 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.066 local terms energy: -152.685278 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -559.874211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.874211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.359655 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.002 local terms energy: -143.463622 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -556.134012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.351443 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.008 local terms energy: -137.824872 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -557.624369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236581 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.135 local terms energy: -148.118494 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -613.982385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.982385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.143340 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.002 local terms energy: -173.352902 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -51.270 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -594.851207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.851207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.928002 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.001 local terms energy: -161.014020 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -599.396113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814173 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.280 local terms energy: -162.553415 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -593.056694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.490661 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.217 local terms energy: -164.256621 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -587.231465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.231465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362707 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.002 local terms energy: -153.355322 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -595.401594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.832629 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.000 local terms energy: -156.395636 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.053 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -579.918840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.204989 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.494 local terms energy: -156.744090 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.525 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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -572.962002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305428 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.013 local terms energy: -154.566969 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -543.799393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.081210 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.001 local terms energy: -144.491389 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -542.707782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.707782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.180436 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.090 local terms energy: -137.798225 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -50.381 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: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -604.827146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.979805 (E_RNA) where: Base-Base interactions energy: -446.878 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.131 local terms energy: -158.593632 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -600.070498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.070498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338263 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.157 local terms energy: -164.895665 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -52.036 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -592.986142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.986142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.024067 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.003 local terms energy: -163.078638 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.337 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.863812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.863812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151840 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.032 local terms energy: -156.108376 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -590.071210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552155 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.042 local terms energy: -157.376368 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -575.532870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.215228 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.001 local terms energy: -155.397906 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -569.534525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853762 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.001 local terms energy: -150.201131 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -580.007638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.007638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428956 (E_RNA) where: Base-Base interactions energy: -423.264 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.004 local terms energy: -157.161474 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.755 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -554.661976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.661976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899700 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.009 local terms energy: -146.724155 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.724 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -551.554611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.554611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834378 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -157.543 Base-Backbone interact. energy: 0.613 local terms energy: -136.486571 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -610.401939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.401939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.623799 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.206 local terms energy: -164.830721 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.938 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: 273 Temperature: 0.950000 Total energy: -598.603918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.603918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685677 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.002 local terms energy: -164.049544 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -51.996 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -599.424283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657640 (E_RNA) where: Base-Base interactions energy: -434.017 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.020 local terms energy: -165.620575 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -592.128724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320717 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.125 local terms energy: -161.910869 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -583.849184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.163534 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.216 local terms energy: -147.274727 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -568.067531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.067531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.481689 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.004 local terms energy: -151.080712 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -573.000395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495173 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.000 local terms energy: -143.553961 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -564.255928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697086 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.001 local terms energy: -149.991871 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -542.986361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.322055 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.080 local terms energy: -139.720279 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -561.061994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538581 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.608 local terms energy: -142.427621 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.856 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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -611.465948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.465948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.562394 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.000 local terms energy: -167.442512 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -598.811027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917818 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -171.012 Base-Backbone interact. energy: 0.965 local terms energy: -156.306887 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -612.396028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.396028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.519248 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.000 local terms energy: -166.363791 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -588.400542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.513114 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.002 local terms energy: -152.826219 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -588.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733769 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.000 local terms energy: -160.190075 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -573.511427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.643786 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.009 local terms energy: -151.956668 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -569.492416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012466 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.042 local terms energy: -153.134606 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.706 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -569.905736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.183957 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.001 local terms energy: -145.198643 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -47.503 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -553.310447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.310447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073992 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.006 local terms energy: -140.727861 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -540.866735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.866735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.110506 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.263 local terms energy: -139.834964 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -48.394 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -610.886140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991786 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.124 local terms energy: -168.363828 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -609.552202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.552202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.713491 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.000 local terms energy: -163.467101 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.192 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -603.170224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.170224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461155 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.004 local terms energy: -158.114590 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -594.004156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200696 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.006 local terms energy: -156.089496 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -581.890649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.890649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119348 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.008 local terms energy: -153.937474 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -46.967 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -572.082960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.446141 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.008 local terms energy: -147.562421 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -556.968514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.968514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.292610 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.008 local terms energy: -143.421093 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -556.354103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.553257 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.020 local terms energy: -144.248292 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -48.835 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: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -548.697713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.897359 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.002 local terms energy: -133.580406 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -546.832029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.989257 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.012 local terms energy: -137.234263 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -613.708727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.708727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.811802 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.289 local terms energy: -168.731222 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -52.124 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -600.147784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187094 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.003 local terms energy: -160.551566 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -607.358660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.358660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617049 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.002 local terms energy: -167.063801 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -588.401305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566185 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.241 local terms energy: -153.058508 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -571.290545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.290545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571615 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.023 local terms energy: -144.923347 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -52.058 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -595.364031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513282 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.160 local terms energy: -164.893230 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -562.130353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.130353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.400998 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.003 local terms energy: -145.206229 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -545.374139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.291384 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.859 local terms energy: -144.504091 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -549.182936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.580658 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.414 local terms energy: -146.050359 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -560.181867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.181867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.591077 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -167.117 Base-Backbone interact. energy: 0.840 local terms energy: -140.013559 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -618.218841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.218841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.618278 (E_RNA) where: Base-Base interactions energy: -445.668 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.001 local terms energy: -172.948997 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -608.102577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.102577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.183258 (E_RNA) where: Base-Base interactions energy: -444.702 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.001 local terms energy: -163.479796 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -594.750568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.750568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989394 (E_RNA) where: Base-Base interactions energy: -436.528 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.003 local terms energy: -158.457970 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -589.907768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.907768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.085982 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -156.748419 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -591.866941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.866941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.124913 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.122 local terms energy: -156.787365 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -52.379 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: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -586.807145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.807145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053777 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.588 local terms energy: -156.055237 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -579.551827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681757 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.008 local terms energy: -159.618771 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -553.445875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.445875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835038 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.001 local terms energy: -146.483792 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -541.329284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642445 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.000 local terms energy: -139.614953 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -44.271 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -548.590711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.590711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.812969 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.005 local terms energy: -148.713515 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -616.794085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.794085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.066460 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.001 local terms energy: -176.780976 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -603.636772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.636772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793971 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.002 local terms energy: -162.363926 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -599.595321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.595321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765099 (E_RNA) where: Base-Base interactions energy: -451.718 where: short stacking energy: -176.229 Base-Backbone interact. energy: -0.002 local terms energy: -148.045314 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -584.824272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.824272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.925831 (E_RNA) where: Base-Base interactions energy: -435.232 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.001 local terms energy: -149.692815 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -582.559087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086921 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.003 local terms energy: -159.844251 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -592.842810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081145 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -158.167677 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -567.759876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.056988 (E_RNA) where: Base-Base interactions energy: -420.560 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.002 local terms energy: -147.494787 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -557.389234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.389234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030654 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.611 local terms energy: -143.754936 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -544.948255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070562 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.292 local terms energy: -139.800905 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -536.004555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.004555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.580776 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -153.665 Base-Backbone interact. energy: 0.405 local terms energy: -138.428077 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -46.763 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -615.505019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.505019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.676677 (E_RNA) where: Base-Base interactions energy: -452.067 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.002 local terms energy: -163.763818 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -591.432798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783442 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.575 local terms energy: -156.877252 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -47.573 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -598.526326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721044 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.045 local terms energy: -162.830088 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -590.567997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.754670 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.003 local terms energy: -162.068072 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -47.815 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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -578.613523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878276 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.002 local terms energy: -153.942946 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.368 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -583.750351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925119 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.009 local terms energy: -151.538253 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.175 (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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -548.371969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.371969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580044 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.006 local terms energy: -126.899318 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -45.114 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -545.964575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.964575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.286728 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.042 local terms energy: -142.526595 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.886 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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -540.427012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.427012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.679263 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.577 local terms energy: -134.442303 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -532.401600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.401600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458463 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.021 local terms energy: -141.351959 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -612.651843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.651843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.023212 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.001 local terms energy: -172.387909 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -597.787163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.145695 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.575 local terms energy: -164.989679 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -593.294794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412864 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.016 local terms energy: -158.068643 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -598.579060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.579060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708665 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.001 local terms energy: -161.647364 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -582.512795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.734276 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.002 local terms energy: -155.842928 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -585.925851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161925 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.167 local terms energy: -157.723743 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -558.902106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572834 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.001 local terms energy: -145.210525 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -563.692575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.692575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778710 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.031 local terms energy: -150.349839 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -540.363739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.947532 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.134 local terms energy: -133.799176 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -47.036 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: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -540.676339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.676339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.460530 (E_RNA) where: Base-Base interactions energy: -407.243 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.001 local terms energy: -134.216320 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -610.343427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.343427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.594108 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.001 local terms energy: -169.186252 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -613.511486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.511486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.686801 (E_RNA) where: Base-Base interactions energy: -447.980 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.042 local terms energy: -165.665124 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -51.313 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: 281 Temperature: 1.000000 Total energy: -601.911087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.146297 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.002 local terms energy: -160.487829 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -593.882834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260979 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.580 local terms energy: -155.423165 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -588.668096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773651 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.172 local terms energy: -152.292570 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -576.231300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.231300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723288 (E_RNA) where: Base-Base interactions energy: -419.993 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.026 local terms energy: -156.704232 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -551.179934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513416 (E_RNA) where: Base-Base interactions energy: -412.074 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.159 local terms energy: -139.280271 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -560.625824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.172430 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.000 local terms energy: -146.447244 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -49.612 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -557.866976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970908 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.045 local terms energy: -125.400126 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -45.848 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: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -546.877207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.275098 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.022 local terms energy: -136.611229 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -606.391865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.391865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.462436 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.001 local terms energy: -161.739230 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.984 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -607.370057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.572163 (E_RNA) where: Base-Base interactions energy: -436.356 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.000 local terms energy: -171.294410 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.202 (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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -597.405052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754985 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.130 local terms energy: -161.538277 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -52.055 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -593.382468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586966 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.239 local terms energy: -156.071932 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -581.669330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717622 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.002 local terms energy: -155.583889 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -581.578795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.820377 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.001 local terms energy: -151.601957 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -579.665654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110646 (E_RNA) where: Base-Base interactions energy: -423.791 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.002 local terms energy: -156.318196 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -549.320203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444066 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.064 local terms energy: -147.910909 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.795 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -554.991285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597740 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.335 local terms energy: -141.902695 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -545.917360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.917360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.350846 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.002 local terms energy: -139.461888 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -47.759 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -607.481519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.743119 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -163.584381 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -598.777456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.777456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998163 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.575 local terms energy: -164.338746 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -591.294712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.294712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375562 (E_RNA) where: Base-Base interactions energy: -434.748 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.001 local terms energy: -156.627337 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.681 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: 283 Temperature: 1.050000 Total energy: -581.064348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.064348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419184 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.012 local terms energy: -152.222768 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -52.272 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -590.835864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039069 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.292 local terms energy: -149.322239 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -583.610178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925342 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.002 local terms energy: -162.678796 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.766 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: 283 Temperature: 1.200000 Total energy: -575.844125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269566 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.240 local terms energy: -145.091108 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -569.858151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087940 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.003 local terms energy: -151.657414 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -539.425482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.854026 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.296 local terms energy: -127.195415 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -552.762556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009650 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.001 local terms energy: -134.243695 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -603.341037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.341037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588063 (E_RNA) where: Base-Base interactions energy: -450.722 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.290 local terms energy: -152.575766 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.185 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -598.649470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738137 (E_RNA) where: Base-Base interactions energy: -439.919 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.001 local terms energy: -158.817916 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.241 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -585.102521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.102521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.585338 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.003 local terms energy: -156.110451 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -50.322 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -587.254001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.254001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904296 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.004 local terms energy: -155.108389 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -580.177044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.177044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358614 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -154.212655 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -581.837659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999686 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.013 local terms energy: -152.782284 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -580.954775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151950 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.002 local terms energy: -151.344694 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -570.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057820 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.035 local terms energy: -150.629636 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.304 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: 284 Temperature: 1.300000 Total energy: -548.892684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.892684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320004 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.002 local terms energy: -133.542551 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -47.354 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -550.222433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.222433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353178 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.002 local terms energy: -134.957368 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.787 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.922854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.922854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.184430 (E_RNA) where: Base-Base interactions energy: -447.638 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.001 local terms energy: -164.545743 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.282497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.282497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437715 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.001 local terms energy: -157.557533 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -596.987915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267997 (E_RNA) where: Base-Base interactions energy: -431.198 where: short stacking energy: -163.412 Base-Backbone interact. energy: 0.907 local terms energy: -166.976626 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.493 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -595.384924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.549350 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.001 local terms energy: -155.945170 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -49.502 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -594.422906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567509 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.000 local terms energy: -155.796782 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -581.034097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.034097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.338375 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.172 local terms energy: -156.790838 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.141 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -568.595654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022542 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.002 local terms energy: -153.511879 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -564.785983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.785983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.150591 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.002 local terms energy: -146.922515 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.886 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: 285 Temperature: 1.300000 Total energy: -550.101191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779828 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.259 local terms energy: -148.711619 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -560.067335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.137085 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -150.437 Base-Backbone interact. energy: 1.090 local terms energy: -155.008185 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -47.993 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -599.456982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.456982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662551 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.000 local terms energy: -160.427988 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.828 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: 286 Temperature: 0.950000 Total energy: -607.825529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.825529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.997963 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.001 local terms energy: -173.695622 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.172 (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: 286 Temperature: 1.000000 Total energy: -613.588033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.588033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.806455 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -170.356 Base-Backbone interact. energy: 0.738 local terms energy: -170.189719 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.108 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -583.798405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.163600 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.274 local terms energy: -154.902088 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -577.300834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800986 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.001 local terms energy: -156.157196 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.190 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: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -571.982254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.982254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228606 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.001 local terms energy: -149.280914 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -573.283520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.364273 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.001 local terms energy: -140.737354 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -46.808 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: 286 Temperature: 1.250000 Total energy: -564.979458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255080 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.002 local terms energy: -141.979164 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -547.605625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.605625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917039 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.159 local terms energy: -141.325997 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -48.766 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -531.021625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.021625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.407513 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.003 local terms energy: -123.159771 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -599.266112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.266112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440677 (E_RNA) where: Base-Base interactions energy: -446.535 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.002 local terms energy: -152.903869 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -592.935826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.935826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.099696 (E_RNA) where: Base-Base interactions energy: -434.645 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.122 local terms energy: -158.679510 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -599.914492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366963 (E_RNA) where: Base-Base interactions energy: -438.816 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.000 local terms energy: -161.550969 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -591.359397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.359397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.763525 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.003 local terms energy: -156.902861 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -582.436613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.436613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.636719 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.044 local terms energy: -148.426032 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -52.689 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -574.541468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758259 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.001 local terms energy: -147.693769 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -570.289716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.289716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.399295 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.001 local terms energy: -152.130980 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.376 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -569.079299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785059 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.002 local terms energy: -149.081529 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -50.024 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: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -556.118622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961156 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.001 local terms energy: -146.104111 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -535.125692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.125692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.522511 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.007 local terms energy: -134.338701 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -612.495711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.495711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.637351 (E_RNA) where: Base-Base interactions energy: -453.051 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.002 local terms energy: -159.847835 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -599.113107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.281371 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.003 local terms energy: -166.159457 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -51.913 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -594.740869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057698 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.002 local terms energy: -155.565082 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -591.091544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.091544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241621 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.003 local terms energy: -158.074276 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -583.782910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058617 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.044 local terms energy: -148.334379 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -585.173397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.542075 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.002 local terms energy: -156.682864 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.257 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -584.627641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834594 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.000 local terms energy: -159.712842 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -564.866915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.704816 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.413 local terms energy: -158.186326 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -561.817854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.817854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204464 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.006 local terms energy: -152.608212 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.386 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: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -522.675902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.675902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.293850 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.029 local terms energy: -118.366770 where: bonds (distance) C4'-P energy: -5.454 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -44.547 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.880387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187179 (E_RNA) where: Base-Base interactions energy: -448.780 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.001 local terms energy: -160.641041 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -605.672304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075091 (E_RNA) where: Base-Base interactions energy: -438.021 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.000 local terms energy: -168.054031 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -598.616037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.616037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777843 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.000 local terms energy: -166.686070 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -596.752692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970516 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.171 local terms energy: -160.377743 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -579.869591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.962992 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.175 local terms energy: -156.266316 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.618 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -569.125365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.770388 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.001 local terms energy: -157.255648 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -51.849 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -566.008749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.109164 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.008 local terms energy: -157.304529 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 1.100 (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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -588.730988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111805 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.003 local terms energy: -164.849008 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -548.866014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117661 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.009 local terms energy: -138.674023 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -504.666418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.666418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.068854 (E_RNA) where: Base-Base interactions energy: -372.678 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.382 local terms energy: -133.009384 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -615.421568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.421568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.744001 (E_RNA) where: Base-Base interactions energy: -446.059 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.001 local terms energy: -169.683978 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.516774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691417 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.156 local terms energy: -154.552172 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -45.271 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -602.156546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436684 (E_RNA) where: Base-Base interactions energy: -442.479 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.003 local terms energy: -159.954727 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.232 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -595.187312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.187312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275328 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.006 local terms energy: -151.372795 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -573.353178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642039 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.002 local terms energy: -142.239419 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.888 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: 290 Temperature: 1.150000 Total energy: -577.191350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529943 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -163.035 Base-Backbone interact. energy: 0.754 local terms energy: -149.333988 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -566.185761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.185761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.479709 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.042 local terms energy: -142.077966 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -49.080 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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -563.771467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901316 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.011 local terms energy: -158.073256 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -557.529278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278192 (E_RNA) where: Base-Base interactions energy: -408.699 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.004 local terms energy: -149.915276 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -496.591667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.591667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.237187 (E_RNA) where: Base-Base interactions energy: -376.608 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.304 local terms energy: -120.325833 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.444467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.444467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.723649 (E_RNA) where: Base-Base interactions energy: -445.361 where: short stacking energy: -177.565 Base-Backbone interact. energy: -0.001 local terms energy: -167.363132 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -599.664578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.943432 (E_RNA) where: Base-Base interactions energy: -443.435 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.000 local terms energy: -156.508047 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -588.965375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.965375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247503 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.001 local terms energy: -156.447840 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -589.530674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.530674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714817 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.001 local terms energy: -154.012407 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.234 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: 291 Temperature: 1.100000 Total energy: -580.262498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.262498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428856 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.005 local terms energy: -153.924158 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -574.383720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.383720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693255 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.001 local terms energy: -147.810731 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -565.229394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.229394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827050 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.002 local terms energy: -149.112166 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -573.379676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546459 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.004 local terms energy: -154.377262 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -560.933677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.933677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497049 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.001 local terms energy: -154.840095 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.126 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: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -499.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.461033 (E_RNA) where: Base-Base interactions energy: -368.749 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.027 local terms energy: -131.684749 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -610.819276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.819276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865867 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.004 local terms energy: -166.269008 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -599.711038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890759 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.011 local terms energy: -168.439689 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -51.361 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: 292 Temperature: 1.000000 Total energy: -590.317537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.317537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665545 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.002 local terms energy: -159.964722 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.849 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -589.068185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.068185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.352145 (E_RNA) where: Base-Base interactions energy: -424.143 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.002 local terms energy: -165.207357 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -586.995878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288718 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.001 local terms energy: -161.349645 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.214 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -565.450353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.450353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643559 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -161.027 Base-Backbone interact. energy: 0.124 local terms energy: -140.529884 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -566.434030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.434030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703299 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.009 local terms energy: -145.915858 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -555.405695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.405695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.037963 (E_RNA) where: Base-Base interactions energy: -407.294 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.239 local terms energy: -148.504114 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -46.534 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: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -546.272643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462020 (E_RNA) where: Base-Base interactions energy: -411.373 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.001 local terms energy: -135.088228 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -482.760435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.760435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.366702 (E_RNA) where: Base-Base interactions energy: -358.770 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.210 local terms energy: -126.386717 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -613.390409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.390409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.630556 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -170.221 Base-Backbone interact. energy: 1.106 local terms energy: -170.078497 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -604.402071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.402071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.470521 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.244 local terms energy: -160.318512 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -51.107 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -598.600085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829537 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.003 local terms energy: -161.597883 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -584.167859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.380446 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.003 local terms energy: -146.780193 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -592.447340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.676518 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.003 local terms energy: -157.243655 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.714 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -576.226565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.226565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618057 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -165.050 Base-Backbone interact. energy: 1.825 local terms energy: -153.266302 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.325 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -575.126219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.469193 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.014 local terms energy: -145.990149 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.380 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -564.688678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.260797 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.002 local terms energy: -148.658526 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -554.331762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673265 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.024 local terms energy: -142.508317 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -474.376159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.376159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.138601 (E_RNA) where: Base-Base interactions energy: -365.714 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.511 local terms energy: -110.913766 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -603.233080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.273262 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.001 local terms energy: -165.182109 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -608.712331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942104 (E_RNA) where: Base-Base interactions energy: -443.384 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.000 local terms energy: -165.557871 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -599.260850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.260850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.564428 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.001 local terms energy: -154.152979 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.070 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -589.430803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.666018 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.001 local terms energy: -150.713185 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.782 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: 294 Temperature: 1.100000 Total energy: -578.618060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.669307 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.005 local terms energy: -161.393519 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -573.121290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405895 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.007 local terms energy: -158.992427 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -563.563674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.632913 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.001 local terms energy: -149.002665 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.657 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: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -561.011029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.011029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.681952 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.731 local terms energy: -143.859120 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -560.761205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.761205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.993894 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.001 local terms energy: -148.562802 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -470.841548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.841548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.590058 (E_RNA) where: Base-Base interactions energy: -343.461 where: short stacking energy: -134.276 Base-Backbone interact. energy: -0.031 local terms energy: -129.098677 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -614.017315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.017315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.102165 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -175.205 Base-Backbone interact. energy: -0.003 local terms energy: -170.718562 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.186 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: 295 Temperature: 0.950000 Total energy: -607.596319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.596319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686741 (E_RNA) where: Base-Base interactions energy: -447.381 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.002 local terms energy: -160.303157 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -593.882192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.945703 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.001 local terms energy: -162.832487 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -576.215395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.300620 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.007 local terms energy: -143.578029 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -575.585365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924739 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.159 local terms energy: -143.811572 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -50.216 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: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -580.186285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512797 (E_RNA) where: Base-Base interactions energy: -422.312 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.043 local terms energy: -158.157318 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -563.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909797 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.019 local terms energy: -146.683798 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -552.103186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.363810 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.004 local terms energy: -142.445544 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -548.301512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.301512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.566840 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.002 local terms energy: -138.170628 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -468.517608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.517608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.290690 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.004 local terms energy: -123.188058 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -606.312858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.312858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.737382 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.003 local terms energy: -169.119582 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -602.927020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220047 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.165 local terms energy: -162.792993 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.846 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: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -593.811494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.946267 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.054 local terms energy: -157.093735 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -594.738769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024576 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.002 local terms energy: -156.041467 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -585.559026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.809031 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.211 local terms energy: -154.570050 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -50.455 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -574.662028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.662028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739046 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.003 local terms energy: -147.635859 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -568.616229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699195 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.009 local terms energy: -150.389743 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -555.602122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870736 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.042 local terms energy: -142.529917 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -561.691095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905070 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.002 local terms energy: -139.768499 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -471.061941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.061941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.175270 (E_RNA) where: Base-Base interactions energy: -355.274 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.608 local terms energy: -122.047570 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -613.303413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.303413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.654216 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.049 local terms energy: -171.060638 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.731 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: 297 Temperature: 0.950000 Total energy: -599.424661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.544454 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.435 local terms energy: -160.351992 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -50.876 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.051204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482439 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.001 local terms energy: -160.830791 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -586.590131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.590131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221776 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.043 local terms energy: -160.335823 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -583.478915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593498 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.289 local terms energy: -157.897443 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -572.320451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.320451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792860 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.003 local terms energy: -149.423067 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -568.754142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963168 (E_RNA) where: Base-Base interactions energy: -415.183 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.289 local terms energy: -154.490837 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -560.887352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522238 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.042 local terms energy: -149.624689 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.411 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -564.048258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.048258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500514 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.159 local terms energy: -144.244737 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -473.157752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.157752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.517825 (E_RNA) where: Base-Base interactions energy: -353.181 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.049 local terms energy: -126.570782 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -601.344942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.344942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.543679 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.240 local terms energy: -158.436122 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.883 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -607.981741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151482 (E_RNA) where: Base-Base interactions energy: -441.802 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.002 local terms energy: -166.347831 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -595.570978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.967809 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.313 local terms energy: -162.835720 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.660629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941786 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.136 local terms energy: -161.324825 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.265 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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -575.878189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255154 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.005 local terms energy: -154.850407 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -572.426496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.587412 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.003 local terms energy: -153.564522 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.299 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: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -568.824333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.174478 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.487 local terms energy: -141.922405 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -563.367277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856350 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.001 local terms energy: -137.804968 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -544.426381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.426381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.042719 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.633 local terms energy: -158.177929 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -475.129770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.129770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.851121 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -133.349 Base-Backbone interact. energy: 1.168 local terms energy: -125.096804 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -606.769357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.769357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949616 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.002 local terms energy: -165.115156 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -604.448888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.448888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.625505 (E_RNA) where: Base-Base interactions energy: -447.679 where: short stacking energy: -173.649 Base-Backbone interact. energy: 0.491 local terms energy: -157.437666 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -592.338346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.338346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.519761 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.002 local terms energy: -150.583802 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.017 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: 299 Temperature: 1.050000 Total energy: -586.946947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016620 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.004 local terms energy: -161.618118 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -574.931739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527774 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.409 local terms energy: -149.675759 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -578.088102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.088102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.280554 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.004 local terms energy: -153.257894 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -568.423048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705562 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.048 local terms energy: -151.410072 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -556.394154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.394154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724934 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.001 local terms energy: -142.909523 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -570.122636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.122636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733207 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.002 local terms energy: -143.001938 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.269 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -478.348960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.348960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.585222 (E_RNA) where: Base-Base interactions energy: -361.517 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.137 local terms energy: -119.930961 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 3.236 (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: 300 Temperature: 0.900000 Total energy: -612.470729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.470729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.489190 (E_RNA) where: Base-Base interactions energy: -448.307 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.002 local terms energy: -165.202323 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -598.138651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359534 (E_RNA) where: Base-Base interactions energy: -435.951 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.004 local terms energy: -162.404456 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.240 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: 300 Temperature: 1.000000 Total energy: -610.686774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988563 (E_RNA) where: Base-Base interactions energy: -444.002 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.001 local terms energy: -166.985971 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -595.016627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240299 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.001 local terms energy: -157.464792 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -583.483748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513131 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.000 local terms energy: -150.947623 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -587.172883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388122 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.001 local terms energy: -151.785860 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -50.134 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: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -565.807958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.807958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085150 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.005 local terms energy: -146.686393 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -48.647 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: 300 Temperature: 1.250000 Total energy: -563.642176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.642176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.807716 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.009 local terms energy: -155.554447 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -556.684135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925668 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.121 local terms energy: -145.924607 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -475.383965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.383965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.720114 (E_RNA) where: Base-Base interactions energy: -353.101 where: short stacking energy: -141.506 Base-Backbone interact. energy: -0.022 local terms energy: -125.599189 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -610.067337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.067337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282901 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.010 local terms energy: -171.054635 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -608.567080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.567080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.913638 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.001 local terms energy: -168.624769 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.250 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -595.305142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.305142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.504312 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.000 local terms energy: -159.325394 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -583.187384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.187384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.681094 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.240 local terms energy: -157.413776 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -575.769508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356289 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.123 local terms energy: -151.708605 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -47.002 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -584.635840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.635840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849483 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.006 local terms energy: -159.667369 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -571.568236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646747 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.001 local terms energy: -155.752997 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -50.750 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -559.971224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.971224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556886 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.005 local terms energy: -137.133993 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -47.483 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -562.064160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.364724 (E_RNA) where: Base-Base interactions energy: -421.921 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.107 local terms energy: -143.155082 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -463.715431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.715431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.484563 (E_RNA) where: Base-Base interactions energy: -348.490 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.054 local terms energy: -115.940490 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -36.330 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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -607.516103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.516103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.646257 (E_RNA) where: Base-Base interactions energy: -446.961 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.240 local terms energy: -160.445710 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -596.564143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772235 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.123 local terms energy: -155.348656 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.192 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: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -594.697310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126319 (E_RNA) where: Base-Base interactions energy: -436.220 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.000 local terms energy: -158.905608 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.797 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -587.004498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338403 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.023 local terms energy: -158.641567 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -573.144756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.144756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310115 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.005 local terms energy: -142.461653 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -570.277936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.277936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595899 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.009 local terms energy: -139.088129 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -47.138 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: 302 Temperature: 1.200000 Total energy: -565.870923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.227135 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.002 local terms energy: -153.035030 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.900 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -565.746931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.746931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.997711 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.000 local terms energy: -142.602590 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -50.371 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -554.742482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.978246 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.026 local terms energy: -142.777034 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -482.155088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.155088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.932950 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.103 local terms energy: -128.911049 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -35.658 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -607.649932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.649932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.763883 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.606 local terms energy: -170.025820 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.117 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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -606.236492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.236492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.612478 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.001 local terms energy: -163.586464 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -50.292 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.404297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.404297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.653109 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.017 local terms energy: -155.782193 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -51.097 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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -579.729582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003392 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.001 local terms energy: -141.135000 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -571.513789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630397 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -157.694 Base-Backbone interact. energy: 0.045 local terms energy: -146.522900 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -577.912361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.004784 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.002 local terms energy: -152.298105 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -567.025940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.025940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173194 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.006 local terms energy: -154.204395 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -558.625693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.963295 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.001 local terms energy: -138.601048 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -566.411785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.411785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680027 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.002 local terms energy: -145.953610 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -489.670556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.670556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.094550 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.113 local terms energy: -127.085019 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -614.965368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.965368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.062613 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.000 local terms energy: -173.360618 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.922 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -604.739423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.739423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.775512 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.001 local terms energy: -167.408022 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -591.305677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.305677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.602628 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.005 local terms energy: -151.596831 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -49.221 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: 304 Temperature: 1.050000 Total energy: -575.250272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666200 (E_RNA) where: Base-Base interactions energy: -432.951 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.007 local terms energy: -142.794864 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -574.249225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518819 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.002 local terms energy: -145.041481 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -567.858109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.039746 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.002 local terms energy: -138.054312 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.584 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -569.073255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.580151 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.001 local terms energy: -146.026424 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -47.168 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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -563.565845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152993 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.291 local terms energy: -146.568506 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -490.098978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.098978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.438248 (E_RNA) where: Base-Base interactions energy: -369.067 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.199 local terms energy: -123.172532 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -534.798964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.798964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.110495 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.340 local terms energy: -142.011918 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -606.165068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.165068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.315485 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.002 local terms energy: -162.656657 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -599.597348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.597348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952140 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.322 local terms energy: -163.664584 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.017 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: 305 Temperature: 1.000000 Total energy: -583.571695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.571695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808302 (E_RNA) where: Base-Base interactions energy: -424.114 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.280 local terms energy: -159.414061 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -588.622824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.622824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.831392 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.001 local terms energy: -151.274544 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -571.418112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575179 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.160 local terms energy: -150.930266 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -579.174307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.174307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724219 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -147.974354 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.348 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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -560.847835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.847835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203158 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.001 local terms energy: -150.970376 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -46.217 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -495.542308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.542308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035481 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.018 local terms energy: -123.371259 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -554.194061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.194061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.408490 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.001 local terms energy: -134.361174 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -539.923546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.923546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151536 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.146 local terms energy: -137.706544 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -607.313638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.779453 (E_RNA) where: Base-Base interactions energy: -443.773 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.001 local terms energy: -164.005487 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -602.069183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.069183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319146 (E_RNA) where: Base-Base interactions energy: -445.138 where: short stacking energy: -176.129 Base-Backbone interact. energy: -0.004 local terms energy: -157.199041 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -591.837413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087533 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.009 local terms energy: -159.050881 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -579.581453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.581453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.032122 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.010 local terms energy: -151.364097 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -589.017314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490779 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.001 local terms energy: -154.883273 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -51.632 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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -564.852948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254554 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.014 local terms energy: -149.695348 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -563.338780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796759 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -147.855105 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -501.705423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.705423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.273479 (E_RNA) where: Base-Base interactions energy: -371.081 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.255 local terms energy: -132.937385 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -37.139 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -565.769085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120242 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.589 local terms energy: -150.336010 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -47.857 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: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -551.900921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315619 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -160.352 Base-Backbone interact. energy: 1.171 local terms energy: -132.338389 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -48.580 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.725965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080959 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.000 local terms energy: -173.002682 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -53.897 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -604.804904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.925568 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.004 local terms energy: -165.297126 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -584.005280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.005280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.197826 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.003 local terms energy: -153.278777 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.193 (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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -591.368042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.368042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486537 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.000 local terms energy: -161.296675 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -572.092556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.092556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.464801 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.002 local terms energy: -152.564234 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -565.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.892952 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.006 local terms energy: -144.148788 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -46.237 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -574.386402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455260 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.005 local terms energy: -153.076726 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -558.569597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039506 (E_RNA) where: Base-Base interactions energy: -409.267 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.006 local terms energy: -149.767213 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -50.357 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -477.831268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.831268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.092999 (E_RNA) where: Base-Base interactions energy: -350.290 where: short stacking energy: -128.199 Base-Backbone interact. energy: 1.864 local terms energy: -131.666940 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -522.373778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.463311 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.029 local terms energy: -133.355155 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -606.379443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.379443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461357 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.042 local terms energy: -167.583946 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -601.923541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.923541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166356 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.001 local terms energy: -159.846490 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.320676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.320676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633221 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.156 local terms energy: -165.720480 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -52.050 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: 308 Temperature: 1.050000 Total energy: -582.434726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.845897 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.010 local terms energy: -157.247474 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.290 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -578.522451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.958781 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.553 local terms energy: -155.327162 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -573.873226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183997 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.005 local terms energy: -153.845856 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -570.610548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.799885 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.047 local terms energy: -154.796296 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -550.873794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.208433 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.006 local terms energy: -136.844832 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.382 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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -544.220946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.220946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.471436 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.330 local terms energy: -125.644010 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -488.290708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.290708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721897 (E_RNA) where: Base-Base interactions energy: -369.981 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.288 local terms energy: -120.453359 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 2.431 (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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.051289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.051289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.288565 (E_RNA) where: Base-Base interactions energy: -449.040 where: short stacking energy: -176.904 Base-Backbone interact. energy: -0.003 local terms energy: -162.246254 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -604.086907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.269922 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.043 local terms energy: -159.749249 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.331 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -599.888920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.888920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268081 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.000 local terms energy: -165.886992 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -595.894835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517671 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.001 local terms energy: -161.203326 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -571.636247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.636247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012849 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.023 local terms energy: -153.070092 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -578.102295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.279833 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.021 local terms energy: -153.908764 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -566.937230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.163576 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.632 local terms energy: -149.024065 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -546.621461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.621461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.155437 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -154.206 Base-Backbone interact. energy: 0.004 local terms energy: -148.325120 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -45.304 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: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -551.788650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342508 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.280 local terms energy: -146.339189 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -469.992822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.992822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.355723 (E_RNA) where: Base-Base interactions energy: -350.242 where: short stacking energy: -134.792 Base-Backbone interact. energy: -0.237 local terms energy: -124.877004 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 5.363 (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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -611.429088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.429088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.448647 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.003 local terms energy: -169.853088 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -609.579632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.579632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.908732 (E_RNA) where: Base-Base interactions energy: -441.996 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.002 local terms energy: -167.911037 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.431 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -588.451874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849332 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.004 local terms energy: -152.831350 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -590.127664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971276 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.002 local terms energy: -161.361391 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.790 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: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -582.145787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.145787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629655 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.005 local terms energy: -154.265437 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -575.934501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474484 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.003 local terms energy: -154.674056 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -578.431197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.431197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.025060 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.006 local terms energy: -164.160036 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -561.483354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.483354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.730460 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.002 local terms energy: -136.717038 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -550.555637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748705 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.030 local terms energy: -149.867638 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.844 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: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -469.254263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.254263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.389564 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -133.893 Base-Backbone interact. energy: 3.330 local terms energy: -125.164101 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -611.210535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.210535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.421658 (E_RNA) where: Base-Base interactions energy: -446.614 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.239 local terms energy: -164.679183 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -600.699466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856133 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.000 local terms energy: -167.895340 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -597.121775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388916 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.001 local terms energy: -161.847468 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -600.653445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.653445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769064 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -165.526 Base-Backbone interact. energy: 0.203 local terms energy: -166.058889 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.978327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090298 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.005 local terms energy: -156.799120 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.980 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: 311 Temperature: 1.150000 Total energy: -581.261476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522949 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.002 local terms energy: -164.387980 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -565.544703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.544703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908334 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.631 local terms energy: -152.957067 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -562.824045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.824045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.204737 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.174 local terms energy: -144.343808 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -557.121900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.121900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306230 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.026 local terms energy: -134.433057 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -460.249432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.249432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.296647 (E_RNA) where: Base-Base interactions energy: -347.760 where: short stacking energy: -132.445 Base-Backbone interact. energy: 0.725 local terms energy: -117.261929 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -608.961005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.961005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.037560 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.001 local terms energy: -164.558857 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.077 (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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -598.772715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157007 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.001 local terms energy: -159.526357 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -594.388345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502822 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.002 local terms energy: -154.714021 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -588.304634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632163 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.000 local terms energy: -157.194897 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.039106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.039106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421939 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.013 local terms energy: -159.018299 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -578.095273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.095273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500387 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.044 local terms energy: -151.296004 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -49.051 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -573.644602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.940160 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.003 local terms energy: -153.572782 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -564.430325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580755 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.001 local terms energy: -149.292342 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.570 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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -546.125151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.125151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418632 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -155.372 Base-Backbone interact. energy: 0.368 local terms energy: -138.371289 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -480.399763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.399763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.433416 (E_RNA) where: Base-Base interactions energy: -356.680 where: short stacking energy: -127.744 Base-Backbone interact. energy: 8.095 local terms energy: -133.848482 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 2.034 (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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -604.914643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144915 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.002 local terms energy: -166.290371 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -606.687187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.790743 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.016 local terms energy: -163.729256 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -52.094 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -591.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177856 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.001 local terms energy: -152.231363 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.261755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.261755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.458295 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.046 local terms energy: -156.145903 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.549 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: 313 Temperature: 1.100000 Total energy: -584.193451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.261669 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.216 local terms energy: -153.840194 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -572.351135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611193 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.001 local terms energy: -145.263589 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -567.594310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.964536 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.001 local terms energy: -149.199062 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -555.782246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.782246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249303 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.001 local terms energy: -147.362913 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -560.711086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.711086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857907 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.144 local terms energy: -138.122154 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -45.656 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -472.816895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.816895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.787881 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -129.899 Base-Backbone interact. energy: 2.067 local terms energy: -114.671293 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -32.657 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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -603.542048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.717751 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.000 local terms energy: -167.167288 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -52.705 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: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -610.060559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.060559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.152616 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.240 local terms energy: -171.990569 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.658 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.315794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576824 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.002 local terms energy: -160.396325 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -51.239 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -575.473617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914437 (E_RNA) where: Base-Base interactions energy: -424.579 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.322 local terms energy: -151.013446 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.146 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -592.611179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.611179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713110 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.001 local terms energy: -155.018383 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -580.893125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045261 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.020 local terms energy: -147.921052 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -47.186 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -576.890108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.890108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515579 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.007 local terms energy: -165.299344 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -561.466249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025570 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.096917 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -547.162226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.162226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.493957 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.117 local terms energy: -147.902682 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -48.690 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -455.883040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.883040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.579384 (E_RNA) where: Base-Base interactions energy: -338.903 where: short stacking energy: -123.334 Base-Backbone interact. energy: -0.141 local terms energy: -120.535644 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 3.696 (S_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: 315 Temperature: 0.900000 Total energy: -605.927579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.927579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096897 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.042 local terms energy: -166.380665 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.450 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -603.487331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.487331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678589 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.002 local terms energy: -164.192075 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -598.659740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.974806 (E_RNA) where: Base-Base interactions energy: -447.122 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.001 local terms energy: -151.851967 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -586.795153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099109 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.528 local terms energy: -151.896040 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.420 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -577.772130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.772130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.209354 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.003 local terms energy: -155.890777 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.273 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -575.723286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.463911 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -162.822525 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -47.421 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: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -576.008746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787627 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.617 local terms energy: -164.332936 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -556.413179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744496 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.124 local terms energy: -129.199142 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -561.834169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.834169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.191244 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.009 local terms energy: -141.326446 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -47.212 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: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -458.869300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.869300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.654460 (E_RNA) where: Base-Base interactions energy: -340.652 where: short stacking energy: -126.672 Base-Backbone interact. energy: 1.220 local terms energy: -123.221865 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -37.202 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -604.300314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.300314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502579 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.004 local terms energy: -165.844732 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -599.648342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901237 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.122 local terms energy: -160.872118 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -600.822117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.822117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962746 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.001 local terms energy: -161.618420 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -52.328 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -585.693367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.693367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.716358 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.001 local terms energy: -155.739230 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -585.644726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.856251 (E_RNA) where: Base-Base interactions energy: -434.281 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.157 local terms energy: -151.417515 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -568.226343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364597 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.004 local terms energy: -143.256180 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -566.348906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490828 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.003 local terms energy: -136.133586 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.904 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: 316 Temperature: 1.250000 Total energy: -569.169003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548903 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.001 local terms energy: -148.515616 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -558.446599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842299 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.002 local terms energy: -145.684936 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -463.381334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.381334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.982984 (E_RNA) where: Base-Base interactions energy: -346.303 where: short stacking energy: -129.601 Base-Backbone interact. energy: 1.683 local terms energy: -120.363126 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -602.442047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.556936 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.217 local terms energy: -160.275621 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -50.519 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -597.357556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538338 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.000 local terms energy: -165.942262 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.175 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -598.776808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.776808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972559 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.042 local terms energy: -159.164977 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -579.088067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.659867 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.005 local terms energy: -153.121223 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -582.704909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.169787 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.001 local terms energy: -150.955891 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -566.637399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.854840 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.011 local terms energy: -142.810567 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -572.820475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.368031 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.005 local terms energy: -147.032951 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.650 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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -582.179611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368301 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.006 local terms energy: -153.330668 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -565.670781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.670781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.878800 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.006 local terms energy: -147.850088 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -447.397587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.397587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.702617 (E_RNA) where: Base-Base interactions energy: -328.466 where: short stacking energy: -120.992 Base-Backbone interact. energy: -0.206 local terms energy: -122.030279 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -606.722077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.722077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127499 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.001 local terms energy: -163.764352 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.458 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: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -600.570576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.570576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715313 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.042 local terms energy: -162.773993 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.555 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -598.890796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.890796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107404 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.002 local terms energy: -160.500713 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.307 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -589.063141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.063141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191148 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.278 local terms energy: -150.010648 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -591.961243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528410 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.061 local terms energy: -158.301036 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -587.154171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.154171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.375167 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.001 local terms energy: -160.191308 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -582.107568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.481521 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.242 local terms energy: -162.718618 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -567.992804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.604584 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.085 local terms energy: -152.861221 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -559.627075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.627075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.971102 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.535 local terms energy: -145.250019 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -453.465359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.465359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.210886 (E_RNA) where: Base-Base interactions energy: -334.139 where: short stacking energy: -126.352 Base-Backbone interact. energy: 0.568 local terms energy: -122.638912 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -609.752972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.752972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.071428 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.123 local terms energy: -172.939810 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -52.716 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: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.771428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019526 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.001 local terms energy: -153.412292 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.957838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.957838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431245 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.004 local terms energy: -172.748087 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -588.603505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.603505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.758344 (E_RNA) where: Base-Base interactions energy: -432.681 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.077014 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -587.741370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.741370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870910 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.001 local terms energy: -150.098527 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -575.152802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234258 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.417 local terms energy: -145.397150 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -572.067719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.067719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540484 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.001 local terms energy: -150.292550 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -565.799406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.520994 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.003 local terms energy: -148.186843 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.838 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -566.875270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.875270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059970 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.007 local terms energy: -139.416382 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -441.048643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.048643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.876933 (E_RNA) where: Base-Base interactions energy: -343.597 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.115 local terms energy: -105.164866 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 7.828 (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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -600.307144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616654 (E_RNA) where: Base-Base interactions energy: -443.390 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.435 local terms energy: -156.791633 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.699 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: 320 Temperature: 0.950000 Total energy: -604.026074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.026074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114501 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.010 local terms energy: -164.396891 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -590.866436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.866436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164781 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.003 local terms energy: -156.366206 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -575.172138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.172138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572672 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.004 local terms energy: -147.800562 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -586.547853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.547853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749698 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.001 local terms energy: -156.458883 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -582.364900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.364900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.664740 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.050 local terms energy: -154.260423 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -571.612702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.612702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921975 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.006 local terms energy: -138.859452 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.796 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: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -557.958709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071912 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.002 local terms energy: -146.347511 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -46.383 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -547.039502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.039502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543325 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.227 local terms energy: -140.903026 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -429.550641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.550641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.401687 (E_RNA) where: Base-Base interactions energy: -310.724 where: short stacking energy: -121.535 Base-Backbone interact. energy: 1.676 local terms energy: -126.353730 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 5.851 (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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -602.586630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.711727 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.041 local terms energy: -160.787315 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.197 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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -612.051220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.051220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.144429 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.006 local terms energy: -169.433504 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.590 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -600.185845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.185845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367698 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.005 local terms energy: -168.090255 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.295 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -596.503531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.503531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636810 (E_RNA) where: Base-Base interactions energy: -436.693 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.000 local terms energy: -159.943436 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.744 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -585.185689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348554 (E_RNA) where: Base-Base interactions energy: -430.955 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.292 local terms energy: -154.101940 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -578.845733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.845733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.293858 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.285 local terms energy: -148.130709 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.988 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -570.272405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.612724 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.577 local terms energy: -154.188299 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -554.324082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003092 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.149 local terms energy: -139.772268 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -565.430987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.430987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731395 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.001 local terms energy: -145.801155 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -48.833 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -471.453061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.453061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036791 (E_RNA) where: Base-Base interactions energy: -359.445 where: short stacking energy: -129.267 Base-Backbone interact. energy: 0.025 local terms energy: -114.616913 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 2.584 (S_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: 322 Temperature: 0.900000 Total energy: -604.786362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.838779 (E_RNA) where: Base-Base interactions energy: -450.736 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.010 local terms energy: -154.092249 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -609.031329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.031329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.036736 (E_RNA) where: Base-Base interactions energy: -445.403 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.001 local terms energy: -163.632834 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.005 (S_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: 322 Temperature: 1.000000 Total energy: -598.986298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.986298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246888 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.004 local terms energy: -158.002861 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -51.499 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: 322 Temperature: 1.050000 Total energy: -602.487436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.487436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851836 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.123 local terms energy: -165.103331 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -580.341458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.341458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.466902 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.001 local terms energy: -161.206226 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -47.988 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -574.535948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.535948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781393 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -160.542 Base-Backbone interact. energy: 0.246 local terms energy: -144.815444 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -563.740434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.740434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059059 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.001 local terms energy: -152.244148 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -563.174550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.242102 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.001 local terms energy: -139.604910 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -563.495498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.495498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732662 (E_RNA) where: Base-Base interactions energy: -410.232 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.499152 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.288 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -477.458479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.458479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.121516 (E_RNA) where: Base-Base interactions energy: -351.038 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.236 local terms energy: -126.847434 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -610.799229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048360 (E_RNA) where: Base-Base interactions energy: -445.271 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.004 local terms energy: -165.773114 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.836 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: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -598.124853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.295140 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.001 local terms energy: -163.063116 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -594.655081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735399 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.001 local terms energy: -166.759518 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -588.319591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.382388 (E_RNA) where: Base-Base interactions energy: -432.272 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.109857 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.567 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -596.236125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509905 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.123 local terms energy: -154.925335 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.469 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -576.127106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.127106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529812 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.300 local terms energy: -157.369585 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -570.927190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556219 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.000 local terms energy: -152.370512 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -50.402 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -571.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.380357 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.006 local terms energy: -152.360481 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -567.868271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.868271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411352 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.006 local terms energy: -152.070637 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.460 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -476.550910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.550910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.828871 (E_RNA) where: Base-Base interactions energy: -358.091 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.537 local terms energy: -121.201176 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -609.677725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.677725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.863898 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.157 local terms energy: -164.738819 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -47.258 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -602.086302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.086302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.324945 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.001 local terms energy: -161.663609 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.627 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.350443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.350443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520735 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.007 local terms energy: -156.584832 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -585.678602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.678602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012835 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.239 local terms energy: -159.843373 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -585.344497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875362 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.240 local terms energy: -152.360855 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -586.350148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764778 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.001 local terms energy: -155.999357 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -567.962171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.471558 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.010 local terms energy: -153.521707 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -555.234389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068952 (E_RNA) where: Base-Base interactions energy: -407.609 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.029 local terms energy: -148.431183 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -569.965499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.965499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.217245 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.125 local terms energy: -155.134731 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -487.638913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.638913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.185732 (E_RNA) where: Base-Base interactions energy: -364.832 where: short stacking energy: -140.107 Base-Backbone interact. energy: -0.201 local terms energy: -129.152955 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 6.547 (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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -602.799797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.799797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029519 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.124 local terms energy: -165.261845 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -599.973616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256172 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.002 local terms energy: -160.947428 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -599.462472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529016 (E_RNA) where: Base-Base interactions energy: -442.217 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.004 local terms energy: -157.308044 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -583.355141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.355141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463036 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.041 local terms energy: -151.902427 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -584.086649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.636398 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.003 local terms energy: -166.951499 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -580.876465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390770 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.001 local terms energy: -154.668943 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -48.685 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -582.644141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.644141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.148402 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -164.562 Base-Backbone interact. energy: 0.293 local terms energy: -159.500148 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -566.379356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.379356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931756 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.001 local terms energy: -141.514675 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -559.775337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.424356 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.294 local terms energy: -144.839923 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -504.701044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.701044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.140779 (E_RNA) where: Base-Base interactions energy: -374.944 where: short stacking energy: -141.486 Base-Backbone interact. energy: 1.046 local terms energy: -133.243408 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 2.440 (S_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: 326 Temperature: 0.900000 Total energy: -605.063503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.063503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.239564 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.001 local terms energy: -165.518985 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -51.095 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -599.266241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.266241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389226 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.041 local terms energy: -158.747256 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -49.449 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -604.073633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.267067 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.003 local terms energy: -173.083585 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -582.754161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.207067 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.002 local terms energy: -151.519268 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -582.953896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440586 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -164.234 Base-Backbone interact. energy: 1.675 local terms energy: -150.891289 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -49.931 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -585.187877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825655 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.000 local terms energy: -157.831586 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -576.272196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447711 (E_RNA) where: Base-Base interactions energy: -423.705 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.000 local terms energy: -152.742783 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.375 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -571.859307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.940828 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.017 local terms energy: -139.791046 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -48.924 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: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -558.378297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480949 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.095 local terms energy: -142.938496 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -477.321087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.321087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.384674 (E_RNA) where: Base-Base interactions energy: -360.613 where: short stacking energy: -132.562 Base-Backbone interact. energy: -0.903 local terms energy: -118.868459 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.583272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.583272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.904543 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.000 local terms energy: -164.867329 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.569 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -601.196493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680274 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.001 local terms energy: -173.683491 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -597.555614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657174 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.001 local terms energy: -162.694836 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -587.365766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643188 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.003 local terms energy: -164.131338 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -582.936677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.560112 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.166 local terms energy: -155.819271 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -568.967521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.967521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215665 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.001 local terms energy: -147.364210 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -47.999 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -575.696287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.696287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191229 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.005 local terms energy: -150.804836 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -562.266468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.434259 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.241 local terms energy: -140.491656 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -557.978219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.978219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.570422 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.010 local terms energy: -142.215721 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.162 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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -476.259394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.259394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748242 (E_RNA) where: Base-Base interactions energy: -356.405 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.265 local terms energy: -123.078252 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 3.489 (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: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -610.241387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.241387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.807162 (E_RNA) where: Base-Base interactions energy: -444.492 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.000 local terms energy: -166.466175 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -603.448076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.183061 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.001 local terms energy: -163.065583 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -587.463935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885578 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.005 local terms energy: -155.578728 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -592.251013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713904 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.008 local terms energy: -161.861606 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -582.757214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.757214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136318 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.001 local terms energy: -148.847441 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.191 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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -573.201887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.201887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893565 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.005 local terms energy: -145.781217 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.692 (S_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: 328 Temperature: 1.200000 Total energy: -569.079737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.402334 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.014 local terms energy: -154.403668 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -568.190231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411580 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.001 local terms energy: -149.409878 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.973 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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -481.750884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.750884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.183207 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -140.039 Base-Backbone interact. energy: 3.043 local terms energy: -117.839097 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -530.344612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.344612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.955972 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.003 local terms energy: -122.689511 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -602.380390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.380390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490734 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.414 local terms energy: -163.908163 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.991 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: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -601.982691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.982691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.151239 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.001 local terms energy: -168.793234 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.927 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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -587.339603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.339603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644238 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.001 local terms energy: -153.548145 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.734 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: 329 Temperature: 1.050000 Total energy: -577.760211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.944442 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.250 local terms energy: -146.515636 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -49.474 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -588.964475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.964475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195072 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.006 local terms energy: -153.841253 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.903 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: 329 Temperature: 1.150000 Total energy: -569.182826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.182826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297320 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -160.926 Base-Backbone interact. energy: 0.186 local terms energy: -145.434829 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.151 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -574.626810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.087019 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.004 local terms energy: -153.601215 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -566.454017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.454017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536031 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.177 local terms energy: -141.612579 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.685 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -485.204730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.204730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854592 (E_RNA) where: Base-Base interactions energy: -369.714 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.305 local terms energy: -115.835924 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -556.112739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.112739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.444096 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.049 local terms energy: -144.009493 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -603.806941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.086392 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.001 local terms energy: -172.664962 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -51.652 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -597.022603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.022603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.136349 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.126 local terms energy: -160.165967 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -591.412678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514906 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.211 local terms energy: -163.000068 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -579.371831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.371831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640265 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.245 local terms energy: -147.727490 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.899 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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -571.586364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.879631 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -167.908 Base-Backbone interact. energy: 0.738 local terms energy: -147.415738 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.061 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -582.895678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443119 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.000 local terms energy: -149.852449 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -562.365015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.672098 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.418 local terms energy: -146.341045 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -49.186 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -558.671011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.127165 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.003 local terms energy: -144.619870 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -551.021927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.021927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.690767 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.003 local terms energy: -154.991781 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -486.050783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.627103 (E_RNA) where: Base-Base interactions energy: -361.880 where: short stacking energy: -133.293 Base-Backbone interact. energy: 2.015 local terms energy: -129.762948 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -605.482603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862984 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.042 local terms energy: -160.205600 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.217952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.217952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337302 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.584886 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.612 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: 331 Temperature: 1.000000 Total energy: -596.599050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.599050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133894 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.004 local terms energy: -159.777362 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.969 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -571.897343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.897343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422375 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.011 local terms energy: -157.466593 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -577.261575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903411 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.016 local terms energy: -152.457282 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -51.356 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -582.495006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997131 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.005 local terms energy: -158.814692 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -572.355814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.355814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645408 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.042 local terms energy: -155.369987 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.882 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: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -555.614215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.005894 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.011 local terms energy: -146.572521 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -555.664202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869398 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.002 local terms energy: -136.648980 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -475.948316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.948316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.781872 (E_RNA) where: Base-Base interactions energy: -353.560 where: short stacking energy: -131.803 Base-Backbone interact. energy: 0.012 local terms energy: -124.234284 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -39.178 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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -608.935983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.191503 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.042 local terms energy: -163.268978 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -594.631179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038915 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -165.361 Base-Backbone interact. energy: 1.214 local terms energy: -160.939257 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.634 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -599.745039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.834055 (E_RNA) where: Base-Base interactions energy: -441.219 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.156 local terms energy: -158.459071 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.222 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: 332 Temperature: 1.050000 Total energy: -587.607852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.607852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873540 (E_RNA) where: Base-Base interactions energy: -424.624 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.300 local terms energy: -162.949894 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -584.907334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342666 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.002 local terms energy: -163.550621 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.387 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -580.037635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.037635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.224397 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.013 local terms energy: -159.947398 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -51.902 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: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -564.771686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819011 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.001 local terms energy: -152.948720 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -570.692735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863680 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.000 local terms energy: -146.612530 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -548.682590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399941 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.043 local terms energy: -144.324447 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -471.803823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.803823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.210669 (E_RNA) where: Base-Base interactions energy: -358.716 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.149 local terms energy: -115.345629 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -605.859746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025282 (E_RNA) where: Base-Base interactions energy: -445.303 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.022 local terms energy: -160.700552 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -601.282974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.476643 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -170.398 Base-Backbone interact. energy: 3.512 local terms energy: -163.058741 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -596.011180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.430720 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.004 local terms energy: -155.715657 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.624 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -592.450741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.450741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848602 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.001 local terms energy: -160.151134 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -52.184 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: 333 Temperature: 1.100000 Total energy: -576.903350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.903350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116338 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.049 local terms energy: -147.940156 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -48.252 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: 333 Temperature: 1.150000 Total energy: -575.619220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313036 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.021 local terms energy: -149.713619 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.514 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -557.058988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.058988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.948110 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.049 local terms energy: -146.864872 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -556.408570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.649526 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -163.310 Base-Backbone interact. energy: 0.301 local terms energy: -134.068176 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -567.240475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.438276 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.002 local terms energy: -150.703837 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -474.229885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.229885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.266569 (E_RNA) where: Base-Base interactions energy: -356.823 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.119 local terms energy: -121.324003 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 4.037 (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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.891816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969160 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.000 local terms energy: -166.518662 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -600.833891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.110111 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.005 local terms energy: -161.607719 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -598.925636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.925636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156851 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.000 local terms energy: -158.887171 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.262 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -583.141687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.141687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398597 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.003 local terms energy: -161.144660 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.570 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -574.956796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041296 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.176 local terms energy: -148.025434 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -573.589518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.876555 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.005 local terms energy: -155.646295 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -564.335659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913238 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.002 local terms energy: -138.353480 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -45.620 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -552.069860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.525216 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.620 local terms energy: -151.177023 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -547.748935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.748935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.154909 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.163 local terms energy: -138.932529 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -46.756 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -479.412856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.412856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.765254 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -131.015 Base-Backbone interact. energy: -0.030 local terms energy: -129.051579 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.061139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.061139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467756 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.001 local terms energy: -165.811615 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -598.781182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.781182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953702 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.001 local terms energy: -158.976745 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -49.377 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -600.541704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953332 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.075 local terms energy: -160.880608 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.429 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -592.686763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.686763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846972 (E_RNA) where: Base-Base interactions energy: -447.423 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.001 local terms energy: -145.422800 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.410 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -566.593391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941074 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.004 local terms energy: -155.922545 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -577.174114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.174114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649090 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.158 local terms energy: -151.470229 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -578.129993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571608 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.002 local terms energy: -152.993767 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -551.444177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.018756 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.002 local terms energy: -140.325656 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -547.188406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616934 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.020 local terms energy: -132.814160 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -486.168200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.088555 (E_RNA) where: Base-Base interactions energy: -361.490 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.870 local terms energy: -124.728891 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -609.247838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.247838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592164 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.025 local terms energy: -170.956729 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -51.235 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -611.085771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.085771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276454 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.000 local terms energy: -169.718338 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.207171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.207171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.283862 (E_RNA) where: Base-Base interactions energy: -447.230 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.001 local terms energy: -153.052920 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -588.939495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.939495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.293292 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.006 local terms energy: -161.057244 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -575.664239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015396 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.003 local terms energy: -150.834070 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -576.489065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.489065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.568050 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.010 local terms energy: -144.232224 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -559.082974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.082974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233459 (E_RNA) where: Base-Base interactions energy: -425.740 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.317 local terms energy: -133.177306 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -48.870 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -546.723865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.723865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.848439 (E_RNA) where: Base-Base interactions energy: -403.982 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.007 local terms energy: -142.859369 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -46.715 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -560.929025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.929025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107794 (E_RNA) where: Base-Base interactions energy: -423.752 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.002 local terms energy: -137.670673 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -489.612179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.612179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.268586 (E_RNA) where: Base-Base interactions energy: -354.705 where: short stacking energy: -126.192 Base-Backbone interact. energy: 1.948 local terms energy: -138.512258 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -607.483809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.483809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965835 (E_RNA) where: Base-Base interactions energy: -445.560 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.001 local terms energy: -164.101820 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -604.224123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396882 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.001 local terms energy: -159.148108 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -599.805863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031396 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.000 local terms energy: -159.036501 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -582.634761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973389 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.003 local terms energy: -155.639887 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.045 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -574.210266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.583008 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.009 local terms energy: -146.686207 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -560.660568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.748699 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.006 local terms energy: -142.881953 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -572.377948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.377948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522592 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.000 local terms energy: -152.563060 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.086 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -567.162344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708465 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.280 local terms energy: -147.735142 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.110 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: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -559.233636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639389 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.019 local terms energy: -143.621783 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -48.498 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -493.736362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.736362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.600786 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -141.796 Base-Backbone interact. energy: 1.341 local terms energy: -124.176210 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -606.363412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.528933 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.002 local terms energy: -165.220590 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.584 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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -607.522821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.522821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613942 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.000 local terms energy: -163.104941 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -601.659342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030087 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.044 local terms energy: -164.831691 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -596.830453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225548 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.045 local terms energy: -159.774251 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -587.158994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253993 (E_RNA) where: Base-Base interactions energy: -426.781 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.001 local terms energy: -160.471604 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.314 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -566.502156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.731648 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.001 local terms energy: -141.642021 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -569.901068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.037843 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.020 local terms energy: -152.800559 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -45.291 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -558.996816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381375 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.001 local terms energy: -148.886150 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -488.523983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.523983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.580664 (E_RNA) where: Base-Base interactions energy: -365.445 where: short stacking energy: -136.787 Base-Backbone interact. energy: 1.606 local terms energy: -129.148451 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -534.538863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.538863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.869901 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.104 local terms energy: -129.137867 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -46.275 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -605.930520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094783 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.001 local terms energy: -163.892399 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -49.579 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: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -593.730908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058181 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -157.734662 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.979328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.160640 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.002 local terms energy: -168.035991 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -600.847263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511304 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.001 local terms energy: -168.147177 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -584.096519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281452 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.075 local terms energy: -154.658632 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -575.183275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436602 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.575 local terms energy: -151.389548 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -553.386031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468694 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.586 local terms energy: -144.495492 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -558.011488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.644331 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.002 local terms energy: -141.670337 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -492.573801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.573801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.092314 (E_RNA) where: Base-Base interactions energy: -360.136 where: short stacking energy: -123.965 Base-Backbone interact. energy: 1.223 local terms energy: -134.179443 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -37.326 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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -539.710831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.710831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.969132 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.017 local terms energy: -134.961760 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.782275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.782275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.913165 (E_RNA) where: Base-Base interactions energy: -445.990 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.122 local terms energy: -162.801352 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.662 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -598.063470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.063470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353980 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.002 local terms energy: -157.939250 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -588.644685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839941 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.320 local terms energy: -155.531977 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -593.004609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164170 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.000 local terms energy: -151.839612 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -582.467657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934784 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.002 local terms energy: -165.044336 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -50.120 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -562.817077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.817077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208768 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.041 local terms energy: -151.752494 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.833 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: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -566.091409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.416067 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.001 local terms energy: -143.927143 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -546.840352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.840352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.115848 (E_RNA) where: Base-Base interactions energy: -419.024 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.172 local terms energy: -129.948783 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -565.429434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913791 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.002 local terms energy: -154.202054 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -47.395 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -466.393830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.393830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.043348 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -127.175 Base-Backbone interact. energy: 3.745 local terms energy: -119.987339 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.932677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.932677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.971300 (E_RNA) where: Base-Base interactions energy: -450.051 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.000 local terms energy: -158.919458 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -601.876087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.876087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040197 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.161 local terms energy: -167.413232 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.070 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -593.023282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.023282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.196962 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.007 local terms energy: -156.023964 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -586.419690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.419690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738243 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.051 local terms energy: -153.302307 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -581.229132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.350212 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.042 local terms energy: -162.449217 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -554.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936367 (E_RNA) where: Base-Base interactions energy: -415.235 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.001 local terms energy: -139.700262 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.304 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -564.499709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.888399 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.004 local terms energy: -145.519062 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -561.545556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.545556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.583073 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.003 local terms energy: -147.965598 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -536.923835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.221315 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.007 local terms energy: -139.713869 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -472.286344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.286344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.614012 (E_RNA) where: Base-Base interactions energy: -351.966 where: short stacking energy: -127.360 Base-Backbone interact. energy: -0.002 local terms energy: -123.646771 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -614.107133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.107133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.148621 (E_RNA) where: Base-Base interactions energy: -448.118 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.000 local terms energy: -166.030093 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -599.846685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.846685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101177 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.081 local terms energy: -162.265367 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -592.239804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.337500 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.001 local terms energy: -155.986265 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.082 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: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -577.822944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.125291 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -140.424053 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -50.284 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -571.590009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679436 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.001 local terms energy: -148.943492 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -578.215450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564412 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.074 local terms energy: -150.440403 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -578.316646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.316646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395227 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.000 local terms energy: -151.731160 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.170 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -571.955162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.955162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.048484 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.186 local terms energy: -152.422273 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.343 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: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -531.426716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.426716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.775558 (E_RNA) where: Base-Base interactions energy: -407.612 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.048 local terms energy: -124.115287 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -44.454 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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -456.661888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.661888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.946470 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -126.368 Base-Backbone interact. energy: 1.078 local terms energy: -120.307587 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.490662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.490662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618217 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.005 local terms energy: -162.665774 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.884 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: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.344368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.557657 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.001 local terms energy: -160.348361 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -601.628786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767753 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.001 local terms energy: -163.064870 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -587.824230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180589 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.013 local terms energy: -160.861805 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -589.794655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017879 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.000 local terms energy: -158.638333 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -580.147603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480642 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.001 local terms energy: -155.311479 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -566.011100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455608 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.003 local terms energy: -149.378718 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.747 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -562.559107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301932 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.006 local terms energy: -148.591577 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -535.909364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.909364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251695 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.002 local terms energy: -132.967024 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -48.259 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: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -509.786524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487123 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -139.480 Base-Backbone interact. energy: -1.369 local terms energy: -126.873572 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -39.067 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: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.767058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.767058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.947704 (E_RNA) where: Base-Base interactions energy: -448.638 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.001 local terms energy: -162.309079 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -606.980389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290864 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.003 local terms energy: -170.888197 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -595.379850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.379850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522080 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.004 local terms energy: -161.230158 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.560 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -599.377391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608192 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.000 local terms energy: -166.265942 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.653 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -580.000813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.000813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.645165 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.001 local terms energy: -157.349101 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -565.532974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992301 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.001 local terms energy: -140.557788 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -47.621 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: 344 Temperature: 1.200000 Total energy: -564.850828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.976797 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.298 local terms energy: -143.243215 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -568.231886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.231886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.429926 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.035 local terms energy: -133.189601 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -545.977995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.406058 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.003 local terms energy: -147.546819 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -492.880693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.880693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.970666 (E_RNA) where: Base-Base interactions energy: -372.663 where: short stacking energy: -140.764 Base-Backbone interact. energy: -1.237 local terms energy: -122.071092 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -604.611527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.745255 (E_RNA) where: Base-Base interactions energy: -442.464 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.001 local terms energy: -162.279837 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -596.449383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905730 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -174.857 Base-Backbone interact. energy: -0.007 local terms energy: -159.659600 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.790 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -594.370582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.805097 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.295 local terms energy: -161.202856 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -588.864209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522934 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.007 local terms energy: -158.921596 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -578.330263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439977 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.018 local terms energy: -151.014561 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.104 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -565.278217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031078 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -158.599 Base-Backbone interact. energy: 0.084 local terms energy: -147.000055 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -46.481 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -568.451779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.451779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693286 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.001 local terms energy: -146.443224 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -555.056315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.544134 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -155.945 Base-Backbone interact. energy: 0.209 local terms energy: -140.784038 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -550.123075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.123075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.744488 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.003 local terms energy: -144.716288 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -46.345 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -494.980202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.987977 (E_RNA) where: Base-Base interactions energy: -363.594 where: short stacking energy: -137.313 Base-Backbone interact. energy: -0.668 local terms energy: -136.725867 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -606.237842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.237842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.320298 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.316 local terms energy: -167.069293 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.355282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.543125 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.002 local terms energy: -159.871345 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.935 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -600.175550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462091 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.041 local terms energy: -161.473338 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -587.906789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.075057 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.003 local terms energy: -161.035446 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.932 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -572.055560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.055560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533045 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.341 local terms energy: -150.261940 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -569.615170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806886 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.006 local terms energy: -153.063357 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -570.881043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489607 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.003 local terms energy: -153.794118 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.259 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: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -557.627806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.627806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.825649 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.003 local terms energy: -143.512918 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -47.732 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -553.217613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509002 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.007 local terms energy: -132.000250 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -492.574093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.574093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.637603 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -126.696 Base-Backbone interact. energy: 3.030 local terms energy: -126.416422 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -38.118 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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -606.265345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.265345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625959 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.631 local terms energy: -164.661387 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -607.743487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838192 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.025 local terms energy: -167.052817 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -604.024089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.324604 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.001 local terms energy: -166.005383 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -590.263350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.438844 (E_RNA) where: Base-Base interactions energy: -440.884 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.001 local terms energy: -149.553665 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -573.459077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.459077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973131 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.283 local terms energy: -150.052021 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -47.266 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -586.482812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697601 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.156 local terms energy: -152.655954 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.697 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: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -560.589470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927434 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.202 local terms energy: -142.492662 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.261 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -565.964800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496721 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.003 local terms energy: -143.927090 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -543.916593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.916593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.120801 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.125 local terms energy: -144.510682 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -483.670265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.670265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.158938 (E_RNA) where: Base-Base interactions energy: -368.094 where: short stacking energy: -135.438 Base-Backbone interact. energy: 1.001 local terms energy: -118.066491 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 1.489 (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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.085560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.085560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.178707 (E_RNA) where: Base-Base interactions energy: -437.911 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.001 local terms energy: -170.266799 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.325 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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.609076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.750002 (E_RNA) where: Base-Base interactions energy: -448.118 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.002 local terms energy: -156.581231 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -594.335330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722093 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.001 local terms energy: -163.451106 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -592.776328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.070432 (E_RNA) where: Base-Base interactions energy: -434.767 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.013 local terms energy: -158.290493 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.763 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -582.471520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.914409 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.000 local terms energy: -148.026900 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -571.872594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210371 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.002 local terms energy: -146.663556 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -47.957 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -572.325373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845386 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.001 local terms energy: -155.979336 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -561.322412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.866381 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.693 local terms energy: -142.573928 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -498.073279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.073279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.294254 (E_RNA) where: Base-Base interactions energy: -371.754 where: short stacking energy: -143.830 Base-Backbone interact. energy: 0.681 local terms energy: -130.124131 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -554.682709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882941 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.001 local terms energy: -141.287634 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.204 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -606.428776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.428776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446816 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.002 local terms energy: -167.464076 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -613.732953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.732953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.765495 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.002 local terms energy: -174.118187 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -591.085638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356275 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.001 local terms energy: -149.374198 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -588.047052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.047052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.119609 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.289 local terms energy: -148.123249 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -575.951276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.951276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080502 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.003 local terms energy: -153.067871 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -564.140398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.239196 (E_RNA) where: Base-Base interactions energy: -417.539 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.001 local terms energy: -147.790006 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -577.484527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.484527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673756 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.000 local terms energy: -157.258144 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -563.000476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312862 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.001 local terms energy: -134.637437 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -505.472594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.472594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.138572 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -133.529 Base-Backbone interact. energy: 0.619 local terms energy: -130.540239 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -36.357 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -549.613629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.613629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686387 (E_RNA) where: Base-Base interactions energy: -398.105 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.003 local terms energy: -152.578867 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -605.827913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040588 (E_RNA) where: Base-Base interactions energy: -444.711 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.395 local terms energy: -160.935165 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -52.154 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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -614.526166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.526166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.797481 (E_RNA) where: Base-Base interactions energy: -444.877 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.042 local terms energy: -169.879206 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -590.919833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.386805 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.001 local terms energy: -161.014698 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -589.539134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.539134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337612 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.331 local terms energy: -162.391534 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -585.294886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.294886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701711 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.001 local terms energy: -155.670188 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.127 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -584.653239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.653239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787151 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.001 local terms energy: -158.267687 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -569.357626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571975 (E_RNA) where: Base-Base interactions energy: -429.979 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.007 local terms energy: -139.585768 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -48.449 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -565.609073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.609073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.004959 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -165.437 Base-Backbone interact. energy: 3.003 local terms energy: -146.808232 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -561.332591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780624 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.189 local terms energy: -137.852119 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -491.971264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.971264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.780591 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -140.189 Base-Backbone interact. energy: 1.123 local terms energy: -135.141620 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -602.358123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.488461 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.125 local terms energy: -170.881019 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -599.442376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.442376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655110 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.003 local terms energy: -161.986925 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -590.631722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.631722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994560 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.017 local terms energy: -154.309830 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -586.142820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316040 (E_RNA) where: Base-Base interactions energy: -441.198 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.002 local terms energy: -145.544916 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -579.514825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979285 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.238 local terms energy: -148.114888 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -47.815 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -579.079271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.079271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530325 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.009 local terms energy: -151.647806 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -557.150597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.150597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.371805 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.007 local terms energy: -134.834763 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -555.269022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.389347 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.012 local terms energy: -139.038229 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -546.359783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.359783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.778935 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.002 local terms energy: -140.606418 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.715 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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -482.768100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.768100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.711769 (E_RNA) where: Base-Base interactions energy: -359.308 where: short stacking energy: -137.876 Base-Backbone interact. energy: 1.285 local terms energy: -127.689458 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -602.550980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.550980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674947 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.211 local terms energy: -167.456240 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.731 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.306470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490195 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.001 local terms energy: -152.965531 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -600.399226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.787220 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -159.140713 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -585.842345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010915 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.156 local terms energy: -159.692990 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -589.469722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512563 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.001 local terms energy: -158.092136 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -571.538303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177371 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.002 local terms energy: -144.230535 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -575.207350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623106 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.002 local terms energy: -154.369683 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.253 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -568.896478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.896478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998695 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.001 local terms energy: -144.858465 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -502.034527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.034527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.612887 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -131.849 Base-Backbone interact. energy: 1.064 local terms energy: -132.656665 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -549.166865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.166865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.461195 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.045 local terms energy: -133.342974 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -612.811589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.811589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.903203 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.003 local terms energy: -170.539481 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -596.420133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.420133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558384 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.001 local terms energy: -159.431608 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.392 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -610.538350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.538350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.096196 (E_RNA) where: Base-Base interactions energy: -451.495 where: short stacking energy: -176.918 Base-Backbone interact. energy: -0.000 local terms energy: -159.601127 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.451 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: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -585.044653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.087791 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.003 local terms energy: -152.618960 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.768 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: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -581.757423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038710 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.003 local terms energy: -155.803949 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -46.937 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -582.723516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.723516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134817 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.000 local terms energy: -159.545725 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -556.208652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835507 (E_RNA) where: Base-Base interactions energy: -398.872 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.007 local terms energy: -157.956893 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -521.410318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.410318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672616 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.217 local terms energy: -135.326832 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -548.867904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.553694 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.012 local terms energy: -139.655053 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -539.558016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.558016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.858385 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.017 local terms energy: -135.845416 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -607.970957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.970957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186852 (E_RNA) where: Base-Base interactions energy: -446.612 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.000 local terms energy: -161.574976 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.706 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -607.246473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.246473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527648 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.002 local terms energy: -163.209250 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -581.312172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429865 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.103 local terms energy: -157.094083 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -592.521110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872917 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.001 local terms energy: -159.071972 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.930 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -580.292609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.292609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.547885 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.117015 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -581.992094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367485 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.213 local terms energy: -153.580249 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.860 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -559.925786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.925786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064305 (E_RNA) where: Base-Base interactions energy: -420.069 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.002 local terms energy: -139.993235 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -47.992 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -504.883627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.883627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.573568 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -145.218 Base-Backbone interact. energy: 0.742 local terms energy: -125.514712 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -539.505232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.505232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.385433 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -154.548 Base-Backbone interact. energy: 0.084 local terms energy: -141.738258 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -543.665764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.665764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.845336 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.157 local terms energy: -134.304617 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.994 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -609.216516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.216516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.576893 (E_RNA) where: Base-Base interactions energy: -446.946 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.006 local terms energy: -162.624661 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.797 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -611.254528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.254528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362818 (E_RNA) where: Base-Base interactions energy: -445.154 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.001 local terms energy: -166.207593 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -590.591187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.591187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720550 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.002 local terms energy: -149.309178 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -585.534297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.629586 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.018 local terms energy: -158.038691 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.104 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -586.038477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.038477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.356105 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.012 local terms energy: -169.191362 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.434 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -564.063635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539145 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.290 local terms energy: -145.464056 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.689 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -569.318578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458857 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.001 local terms energy: -152.717758 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -559.064214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330189 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.003 local terms energy: -144.773387 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -491.638276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.638276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517297 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.590 local terms energy: -119.310364 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -545.428328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.428328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.184610 (E_RNA) where: Base-Base interactions energy: -401.227 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.280 local terms energy: -146.340494 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -612.219543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.219543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405458 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.002 local terms energy: -162.327807 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -606.728157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.728157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091459 (E_RNA) where: Base-Base interactions energy: -444.986 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.002 local terms energy: -162.103294 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -594.549414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898466 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.014 local terms energy: -164.745948 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -578.942777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.942777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415415 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.001 local terms energy: -147.587173 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -585.906033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.261428 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -168.863 Base-Backbone interact. energy: 0.891 local terms energy: -151.289761 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -557.427800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609507 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.001 local terms energy: -146.457941 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -45.227 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -574.032022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124880 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.001 local terms energy: -153.450023 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -551.288861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.288861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.593279 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.002 local terms energy: -146.480599 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -554.054539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802049 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.003 local terms energy: -144.872553 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -481.672599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.672599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.267357 (E_RNA) where: Base-Base interactions energy: -358.805 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.669 local terms energy: -123.793008 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -607.722134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.722134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.011685 (E_RNA) where: Base-Base interactions energy: -448.162 where: short stacking energy: -177.172 Base-Backbone interact. energy: -0.032 local terms energy: -161.504252 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -601.749507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.749507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850318 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.000 local terms energy: -164.874027 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -51.288 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -604.319041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436536 (E_RNA) where: Base-Base interactions energy: -445.278 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.001 local terms energy: -159.156941 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -586.631423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.762435 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.002 local terms energy: -156.028042 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -48.135 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: 357 Temperature: 1.100000 Total energy: -578.187444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459859 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.293 local terms energy: -154.386251 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -580.425947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823484 (E_RNA) where: Base-Base interactions energy: -430.486 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.000 local terms energy: -150.336991 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.189 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -573.285485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.435673 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.041 local terms energy: -151.757547 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.027 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -558.711098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966576 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -164.748 Base-Backbone interact. energy: 0.026 local terms energy: -136.733446 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -536.962004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.427180 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.003 local terms energy: -123.652753 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -489.875022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.875022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.473239 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.205 local terms energy: -129.436724 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 1.598 (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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.945898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223906 (E_RNA) where: Base-Base interactions energy: -444.458 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.001 local terms energy: -159.618010 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -601.274253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.274253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433471 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.001 local terms energy: -161.183456 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -51.404 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -596.067681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.067681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163991 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.008 local terms energy: -165.890460 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -587.942214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.942214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207259 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -162.431 Base-Backbone interact. energy: 0.007 local terms energy: -156.271458 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -50.433 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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -580.525583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839651 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.049 local terms energy: -152.837326 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -567.139054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.139054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666247 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -165.599 Base-Backbone interact. energy: 0.472 local terms energy: -144.619769 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -572.429142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.429142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557379 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.004 local terms energy: -147.843696 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -560.591860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.591860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.050527 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.013 local terms energy: -145.117161 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.721 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: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -536.359366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735793 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.188 local terms energy: -144.760642 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -493.701144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.701144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.666021 (E_RNA) where: Base-Base interactions energy: -372.135 where: short stacking energy: -134.960 Base-Backbone interact. energy: 0.239 local terms energy: -122.769948 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -599.661241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.963556 (E_RNA) where: Base-Base interactions energy: -436.156 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.002 local terms energy: -164.870111 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -608.297716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.297716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808823 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.001 local terms energy: -164.772013 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -599.439456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.439456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.602034 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.000 local terms energy: -159.939005 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -596.163022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.163022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.472803 (E_RNA) where: Base-Base interactions energy: -432.910 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.562442 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -51.688 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -576.597618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.597618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735651 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.000 local terms energy: -148.551338 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.640 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -562.193931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.193931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592873 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.044 local terms energy: -142.782725 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -550.058242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.058242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.563330 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.015 local terms energy: -134.934434 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -551.894887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.894887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.505113 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.001 local terms energy: -141.499189 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -555.947026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.649748 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.004 local terms energy: -139.056665 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -483.595945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.595945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.421436 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -135.717 Base-Backbone interact. energy: 0.436 local terms energy: -127.059624 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -603.650305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984318 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.003 local terms energy: -167.246849 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -605.614741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.614741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751086 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.000 local terms energy: -170.586137 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -605.677934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.954454 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.002 local terms energy: -172.048549 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429715 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.001 local terms energy: -153.656635 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -574.940217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479767 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.003 local terms energy: -144.233509 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -46.602 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: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -571.417917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591582 (E_RNA) where: Base-Base interactions energy: -424.357 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.010 local terms energy: -147.781976 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -548.440018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.440018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771781 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.131 local terms energy: -137.796769 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -532.293954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.293954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765108 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.306 local terms energy: -129.699297 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -568.447541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.447541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767385 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.002 local terms energy: -155.867002 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.950 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: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -484.399344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.399344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.780356 (E_RNA) where: Base-Base interactions energy: -370.511 where: short stacking energy: -142.732 Base-Backbone interact. energy: 0.736 local terms energy: -117.005555 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -607.159866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.159866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309166 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.001 local terms energy: -166.409425 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -600.347635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630160 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.004 local terms energy: -159.656396 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -49.403 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -604.649231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742986 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.003 local terms energy: -161.480963 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.094 (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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -598.755191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060116 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.000 local terms energy: -160.920898 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.981 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: 361 Temperature: 1.100000 Total energy: -583.822272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090474 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.004 local terms energy: -146.245722 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -21.632 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -578.311946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701757 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.002 local terms energy: -152.056151 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -555.941575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.941575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383384 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.018 local terms energy: -144.315693 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -565.086225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.651991 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.002 local terms energy: -150.572762 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -553.741405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.741405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248624 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.002 local terms energy: -142.784775 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -486.071179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.804825 (E_RNA) where: Base-Base interactions energy: -353.331 where: short stacking energy: -128.133 Base-Backbone interact. energy: 6.965 local terms energy: -141.439465 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -610.109955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.109955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496916 (E_RNA) where: Base-Base interactions energy: -455.801 where: short stacking energy: -179.032 Base-Backbone interact. energy: -0.002 local terms energy: -154.693898 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -603.386674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.386674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.485553 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.004 local terms energy: -162.523588 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -51.240 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -606.345628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.345628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.511004 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.001 local terms energy: -169.471212 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -597.181799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.463841 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.005 local terms energy: -167.335223 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -49.208 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: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -579.235426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.492761 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.002 local terms energy: -159.855157 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -574.563779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002007 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.001 local terms energy: -149.364981 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -573.514230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847875 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.000 local terms energy: -147.596406 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -552.534109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402270 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.109 local terms energy: -149.476569 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -552.124164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.124164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.503831 (E_RNA) where: Base-Base interactions energy: -403.242 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.240 local terms energy: -149.241305 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -478.738365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.738365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.129018 (E_RNA) where: Base-Base interactions energy: -356.092 where: short stacking energy: -135.613 Base-Backbone interact. energy: 1.721 local terms energy: -126.757894 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.819291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.819291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.947246 (E_RNA) where: Base-Base interactions energy: -444.069 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.010 local terms energy: -164.868425 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -52.353 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -604.166679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.166679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.216633 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.000 local terms energy: -165.313590 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -601.701319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.779182 (E_RNA) where: Base-Base interactions energy: -438.038 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.001 local terms energy: -163.740908 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.267 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -592.900614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.031792 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.001 local terms energy: -157.698571 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -591.950827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995778 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.001 local terms energy: -154.858091 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -584.029920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.029920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263319 (E_RNA) where: Base-Base interactions energy: -438.777 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.001 local terms energy: -145.484720 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -49.400 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -576.017562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.017562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.078642 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -155.317 Base-Backbone interact. energy: 1.135 local terms energy: -156.911041 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -544.902646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.902646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296116 (E_RNA) where: Base-Base interactions energy: -399.177 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.070 local terms energy: -148.761969 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -545.878306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156688 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.010 local terms energy: -133.996151 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -463.013675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.715524 (E_RNA) where: Base-Base interactions energy: -344.070 where: short stacking energy: -135.142 Base-Backbone interact. energy: 1.092 local terms energy: -123.737443 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 3.702 (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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -612.444246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.444246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.692194 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.006 local terms energy: -173.030596 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -603.710609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.710609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.135759 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.004 local terms energy: -161.142756 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.364 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -599.729566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920510 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.001 local terms energy: -166.715873 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -51.920 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -587.274822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.274822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885256 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.008 local terms energy: -157.919192 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -591.024115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137564 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.124 local terms energy: -155.813376 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.310 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -581.767512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.767512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147985 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.010 local terms energy: -156.009634 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.413 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: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -565.904401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.904401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.077506 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.041 local terms energy: -145.103593 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.173 (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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -561.606678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119411 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.000 local terms energy: -150.822003 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.513 (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: 364 Temperature: 1.300000 Total energy: -550.206283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.568414 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.126 local terms energy: -146.383140 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -466.228926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.228926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.846689 (E_RNA) where: Base-Base interactions energy: -341.534 where: short stacking energy: -122.183 Base-Backbone interact. energy: 1.103 local terms energy: -128.415242 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -616.936671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.936671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.103127 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -171.830 Base-Backbone interact. energy: 0.843 local terms energy: -176.852451 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -610.298228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.740840 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.593 local terms energy: -169.361298 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -602.091065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.091065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169931 (E_RNA) where: Base-Base interactions energy: -439.757 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.001 local terms energy: -162.411551 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.438119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.438119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915810 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.003 local terms energy: -163.648573 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -575.561606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.561606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703124 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.000 local terms energy: -155.436089 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.394 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: 365 Temperature: 1.150000 Total energy: -578.688141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.688141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079637 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.009 local terms energy: -160.201461 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -576.379072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874614 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.291 local terms energy: -143.299095 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -559.936004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166097 (E_RNA) where: Base-Base interactions energy: -408.866 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -151.298812 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -569.472978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.472978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736609 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.002 local terms energy: -146.916654 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.438 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -466.982977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.982977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.217410 (E_RNA) where: Base-Base interactions energy: -352.783 where: short stacking energy: -131.333 Base-Backbone interact. energy: -0.232 local terms energy: -120.202781 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -611.642084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.642084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.897442 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.041 local terms energy: -173.162506 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.787 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -602.668432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759937 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.005 local terms energy: -158.805453 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -596.462231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908469 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.002 local terms energy: -164.371249 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -597.432808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.636470 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.010 local terms energy: -164.385657 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -589.532730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784528 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.001 local terms energy: -154.104224 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -572.164576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.164576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.681398 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.047 local terms energy: -150.880001 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -52.211 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -563.999536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.999536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344200 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.024 local terms energy: -139.604959 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -556.350718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.350718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807011 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.077 local terms energy: -140.849417 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -576.923592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004105 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.028 local terms energy: -145.900598 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.208 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -522.173943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.173943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.842659 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.004 local terms energy: -143.884716 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -608.331168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.471843 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -172.278 Base-Backbone interact. energy: 0.149 local terms energy: -163.565238 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.829 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -597.286165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.286165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426588 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.282 local terms energy: -161.413444 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -601.452667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.452667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532848 (E_RNA) where: Base-Base interactions energy: -436.515 where: short stacking energy: -165.433 Base-Backbone interact. energy: 0.455 local terms energy: -165.473017 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -51.036 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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -594.223002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418608 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.124 local terms energy: -159.337516 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -51.571 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: 367 Temperature: 1.100000 Total energy: -585.554057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744327 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.238 local terms energy: -146.117415 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.190 (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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -570.833346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102207 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.001 local terms energy: -149.082360 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.592 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: 367 Temperature: 1.200000 Total energy: -571.475321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540943 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.013 local terms energy: -139.438793 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -558.528165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.925850 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.001 local terms energy: -151.135136 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -555.369209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.369209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097947 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -166.524 Base-Backbone interact. energy: -1.149 local terms energy: -144.094994 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -554.286687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.286687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.545353 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.174 local terms energy: -133.329834 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -598.411597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.411597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555462 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.003 local terms energy: -156.523915 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -606.875987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104455 (E_RNA) where: Base-Base interactions energy: -444.154 where: short stacking energy: -176.610 Base-Backbone interact. energy: -0.004 local terms energy: -162.946791 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -596.813829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023530 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.001 local terms energy: -156.513687 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.197 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -583.359053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791511 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.001 local terms energy: -154.716445 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -48.563 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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -591.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540886 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.290 local terms energy: -161.456796 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -561.202287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689568 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.044 local terms energy: -150.020899 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -568.980586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221368 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.280 local terms energy: -150.386925 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -47.975 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: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -565.163788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370634 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -162.957 Base-Backbone interact. energy: 0.127 local terms energy: -146.942210 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -543.874202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.874202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.112747 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.013 local terms energy: -134.073557 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -556.275307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.165671 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.007 local terms energy: -140.809072 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -607.772943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.772943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.916623 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.004 local terms energy: -167.284259 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -605.957230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.957230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.196315 (E_RNA) where: Base-Base interactions energy: -445.968 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.001 local terms energy: -160.421515 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -600.360097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421491 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.044 local terms energy: -162.675645 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -584.620966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723458 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.002 local terms energy: -148.425906 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -583.235662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454249 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.002 local terms energy: -143.910131 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -581.232916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.563134 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.001 local terms energy: -155.189449 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -566.384173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.563758 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.010 local terms energy: -144.837280 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -562.507813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.507813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017882 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.001 local terms energy: -150.978638 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.064 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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -556.731184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.731184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.572670 (E_RNA) where: Base-Base interactions energy: -415.588 where: short stacking energy: -160.711 Base-Backbone interact. energy: 0.878 local terms energy: -143.680265 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -550.890100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.770326 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.006 local terms energy: -138.149514 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -608.931056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.931056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.168206 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.001 local terms energy: -172.382357 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.808145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.808145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.161473 (E_RNA) where: Base-Base interactions energy: -449.590 where: short stacking energy: -177.763 Base-Backbone interact. energy: -0.001 local terms energy: -155.570578 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -600.203603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.203603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277982 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.574 local terms energy: -161.170013 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -586.072938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360592 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.002 local terms energy: -160.421486 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -586.347720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.646670 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.000 local terms energy: -151.594388 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -577.896663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201883 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.005 local terms energy: -156.809608 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -583.276940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.432344 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.003 local terms energy: -153.120429 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.370 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: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -558.860566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.860566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394393 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.013 local terms energy: -148.521973 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -47.930 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -551.176021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.176021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933286 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.590 local terms energy: -134.068160 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -549.524499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.524499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736305 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.102 local terms energy: -139.986211 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.924 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.015596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.015596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.515735 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.006 local terms energy: -168.785447 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.480826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.480826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693555 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.001 local terms energy: -166.774860 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -599.794834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.794834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901226 (E_RNA) where: Base-Base interactions energy: -441.060 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.003 local terms energy: -158.838846 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.864 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: 371 Temperature: 1.050000 Total energy: -583.922164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131561 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.002 local terms energy: -154.040313 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.992 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: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -585.642246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800256 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.000 local terms energy: -158.760308 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.787 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -581.178035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380270 (E_RNA) where: Base-Base interactions energy: -434.519 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.126 local terms energy: -146.882765 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -577.566692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.566692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774871 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.006 local terms energy: -145.481029 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.608 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: 371 Temperature: 1.250000 Total energy: -558.469242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039466 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.001 local terms energy: -155.782996 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -555.741723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.741723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.985247 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.002 local terms energy: -144.220068 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -550.869005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.869005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.651003 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.001 local terms energy: -146.264392 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -46.843 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -610.421051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.421051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.471134 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.002 local terms energy: -163.247062 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.833717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.833717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.088205 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.050 local terms energy: -163.680876 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -601.619555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.992230 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.004 local terms energy: -160.026247 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.596036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.596036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076251 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.002 local terms energy: -157.642282 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -583.574587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024480 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.038 local terms energy: -159.994406 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -583.353806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.553262 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.042 local terms energy: -150.869149 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -576.671121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.860892 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.026 local terms energy: -152.734137 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -566.282258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314610 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.001 local terms energy: -149.154910 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 1.032 (S_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: 372 Temperature: 1.300000 Total energy: -548.317918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.711004 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.167 local terms energy: -140.618987 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -551.789690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.789690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007174 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.003 local terms energy: -136.823136 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.935 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -616.611339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.611339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.979487 (E_RNA) where: Base-Base interactions energy: -449.543 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.001 local terms energy: -167.682661 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -600.353001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.353001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440848 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.008 local terms energy: -154.517506 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -592.266012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.266012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527944 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -162.520088 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -591.842380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.842380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502748 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.007 local terms energy: -162.642624 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -577.985727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.985727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214069 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.487 local terms energy: -160.681661 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -47.789 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: 373 Temperature: 1.150000 Total energy: -575.014606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241340 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.005 local terms energy: -152.116005 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -565.501774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764820 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.042 local terms energy: -138.248091 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -47.559 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -566.190933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.190933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407315 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.125 local terms energy: -144.427331 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -552.636183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.636183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997356 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.002 local terms energy: -142.497499 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -550.872466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.872466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173399 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.010 local terms energy: -143.573081 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.571 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.923080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.923080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136446 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.004 local terms energy: -168.111572 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -603.085679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.085679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202840 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.006 local terms energy: -164.032515 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -599.698295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940638 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.009 local terms energy: -166.048901 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -582.647125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763803 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.006 local terms energy: -158.333981 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -576.309956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.309956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.408156 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.001 local terms energy: -154.660212 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -48.503 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -569.761007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979876 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.002 local terms energy: -146.441873 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.653 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: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -567.658141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960609 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.006 local terms energy: -155.322833 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -556.665600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.665600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857864 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.020 local terms energy: -135.830748 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -552.610992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225850 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.001 local terms energy: -136.151385 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -47.599 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -542.556135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037804 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.004 local terms energy: -139.469756 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -604.786808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.930663 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.007 local terms energy: -165.704247 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -607.312910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446400 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.285 local terms energy: -172.942325 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.984687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255225 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.001 local terms energy: -158.313762 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -588.042199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.042199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.174412 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.576 local terms energy: -161.002162 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -593.280315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467984 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.002 local terms energy: -166.418175 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -581.077935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376544 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -152.753701 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -571.242490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.463682 (E_RNA) where: Base-Base interactions energy: -421.036 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.656 local terms energy: -149.772194 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -573.275287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.620114 (E_RNA) where: Base-Base interactions energy: -438.297 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.009 local terms energy: -135.313611 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -50.797 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -548.961076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.961076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.460769 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.002 local terms energy: -138.354242 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -47.796 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -538.647697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163018 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.006 local terms energy: -135.050509 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -609.413790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.413790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640897 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.001 local terms energy: -167.141572 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -594.852828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142867 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.080 local terms energy: -154.884345 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -582.067995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.330050 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.015 local terms energy: -150.014943 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.775 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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -583.858967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309244 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.579 local terms energy: -159.534999 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.257 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -587.907752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.907752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096656 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.005 local terms energy: -156.598297 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.189 (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: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -571.142562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.142562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434170 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.002 local terms energy: -148.382651 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -574.781989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018669 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.003 local terms energy: -147.441812 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.473 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -573.569820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.569820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072993 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.021 local terms energy: -150.374676 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.043 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -558.354908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766093 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.001 local terms energy: -142.050907 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.916 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -528.801312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.801312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.420101 (E_RNA) where: Base-Base interactions energy: -392.288 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.012 local terms energy: -137.119873 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -45.337 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -604.062362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.062362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.139965 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.002 local terms energy: -162.888130 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -588.508472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.508472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656658 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.019 local terms energy: -159.830514 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -589.777338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919468 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.126 local terms energy: -161.096083 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -595.159521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.693611 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.006 local terms energy: -160.249008 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -585.163895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.294865 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -161.494040 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -576.503979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780902 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.000 local terms energy: -150.434310 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -46.668 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -551.220256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.372692 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.012 local terms energy: -144.423442 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.251 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -563.426828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717246 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.026 local terms energy: -139.471589 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -562.879402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478105 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.002 local terms energy: -139.869751 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -543.045516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.045516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263565 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.099 local terms energy: -138.586257 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -596.816947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.816947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998430 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.007 local terms energy: -156.265467 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -609.219856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.219856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297429 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.012 local terms energy: -164.167083 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -600.622892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.622892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.713671 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.001 local terms energy: -159.904175 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -600.367645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542437 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.156 local terms energy: -169.713626 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -49.896 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -584.991953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.172491 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.045 local terms energy: -161.175355 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -50.455 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: 378 Temperature: 1.150000 Total energy: -572.889084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.889084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260435 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.003 local terms energy: -146.899611 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -560.800553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.800553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119856 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.048 local terms energy: -140.860373 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -556.343346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715632 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.038 local terms energy: -141.392809 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -48.272 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -560.062092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.331557 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.005 local terms energy: -145.304833 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -49.477 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -530.400022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.400022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666089 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.007 local terms energy: -124.616080 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -601.600337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.600337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.915004 (E_RNA) where: Base-Base interactions energy: -446.434 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.111 local terms energy: -157.199021 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -602.865700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.865700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.046261 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.035 local terms energy: -159.663831 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -51.353 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -596.281961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.843117 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.010 local terms energy: -165.597638 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -591.948990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.197366 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.001 local terms energy: -158.740434 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -590.014533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154081 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.006 local terms energy: -156.722959 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -562.992081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.036049 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.014 local terms energy: -141.317241 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -48.861 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -566.056636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409895 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.012 local terms energy: -152.133461 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -568.831188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138142 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.044 local terms energy: -150.224153 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -544.061994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.061994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.314537 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.487 local terms energy: -130.379815 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -538.686992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.686992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.295356 (E_RNA) where: Base-Base interactions energy: -406.354 where: short stacking energy: -156.464 Base-Backbone interact. energy: -1.150 local terms energy: -134.344666 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -618.393506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.393506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.623413 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.002 local terms energy: -172.350530 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -600.277948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.277948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591122 (E_RNA) where: Base-Base interactions energy: -445.453 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.301 local terms energy: -154.836926 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -593.011085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.011085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143124 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.002 local terms energy: -159.494496 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -588.677624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860272 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.000 local terms energy: -157.478478 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -48.085 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -570.287380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.287380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343950 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.013 local terms energy: -153.294255 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.108 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -583.799733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267808 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.047 local terms energy: -164.839788 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.657 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -585.684935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877498 (E_RNA) where: Base-Base interactions energy: -429.882 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.530 local terms energy: -155.466202 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.421 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -563.303371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.303371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382797 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.017 local terms energy: -134.060656 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -47.808 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -548.787995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.787995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.324671 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.725 local terms energy: -144.674181 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -541.844440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169112 (E_RNA) where: Base-Base interactions energy: -408.629 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.003 local terms energy: -133.537206 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -602.537175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.537175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861023 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.001 local terms energy: -164.547051 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -594.246163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.278165 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.002 local terms energy: -156.177446 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -589.740927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.740927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.913386 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -158.169890 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.760 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -589.322907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535573 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.042 local terms energy: -157.465567 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -581.056498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.056498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692938 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.004 local terms energy: -161.524890 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -47.815 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -578.071208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207534 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.003 local terms energy: -146.952347 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.902 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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -575.881174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277464 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.001 local terms energy: -144.331814 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.037 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -554.372750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.372750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905145 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -157.001 Base-Backbone interact. energy: 0.610 local terms energy: -140.860901 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.435 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: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -544.907651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.907651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.254793 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.299 local terms energy: -139.288858 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -532.135993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.831354 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.096 local terms energy: -146.924570 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -603.934390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.934390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151139 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.002 local terms energy: -159.361029 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -597.262408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.262408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465172 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.000 local terms energy: -159.833232 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -597.319460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.319460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369222 (E_RNA) where: Base-Base interactions energy: -438.724 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.001 local terms energy: -158.644413 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -585.358925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482822 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.001 local terms energy: -156.322236 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -585.988188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734556 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.003 local terms energy: -155.895932 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -564.736134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913648 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.005 local terms energy: -143.802792 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -569.556207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.556207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.004724 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.004 local terms energy: -149.438044 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -577.320542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.320542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.958542 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.001 local terms energy: -156.440642 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -541.284335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.284335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809700 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -149.729 Base-Backbone interact. energy: 5.059 local terms energy: -138.673270 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -548.102075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.507577 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.001 local terms energy: -145.739930 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -606.992487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.992487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130665 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.002 local terms energy: -164.786122 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -51.467 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -599.691898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999821 (E_RNA) where: Base-Base interactions energy: -442.384 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.001 local terms energy: -157.615377 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -51.814 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -593.883364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021908 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.003 local terms energy: -160.943388 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -588.311536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610256 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.013 local terms energy: -157.622867 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -51.101 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: 383 Temperature: 1.100000 Total energy: -579.273893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545162 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -165.634 Base-Backbone interact. energy: 1.026 local terms energy: -153.170138 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.404 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -565.350031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.350031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533866 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.598 local terms energy: -142.377060 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -50.178 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: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -561.586216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.586216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040247 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -160.017 Base-Backbone interact. energy: 1.330 local terms energy: -145.331716 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.377 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -558.232285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742732 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.003 local terms energy: -142.283490 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.145 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -561.552433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091681 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.282 local terms energy: -141.186270 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -560.335225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.335225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792429 (E_RNA) where: Base-Base interactions energy: -407.476 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.016 local terms energy: -153.300406 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -50.543 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: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -611.800408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.800408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.959313 (E_RNA) where: Base-Base interactions energy: -449.507 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.001 local terms energy: -162.516466 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -597.713282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.858054 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.002 local terms energy: -161.835141 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.728 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -595.269988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.269988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544981 (E_RNA) where: Base-Base interactions energy: -448.748 where: short stacking energy: -177.697 Base-Backbone interact. energy: -0.002 local terms energy: -146.795312 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -51.781 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: 384 Temperature: 1.050000 Total energy: -592.432357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666243 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.165 local terms energy: -151.837028 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -576.215622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647218 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.414 local terms energy: -148.261384 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -586.697934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011902 (E_RNA) where: Base-Base interactions energy: -431.486 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.012 local terms energy: -155.514437 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.631 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -566.090245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.571784 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.005 local terms energy: -148.816418 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -557.089993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447531 (E_RNA) where: Base-Base interactions energy: -407.685 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.157 local terms energy: -149.605601 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -557.465719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.465719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.627281 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.002 local terms energy: -142.306871 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -47.732 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -536.409149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.409149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.542117 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.017 local terms energy: -128.843891 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.632 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -600.031307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.031307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453153 (E_RNA) where: Base-Base interactions energy: -442.870 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.005 local terms energy: -158.773497 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -600.188016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.431318 (E_RNA) where: Base-Base interactions energy: -447.020 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.000 local terms energy: -153.410631 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -599.797842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.797842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.275889 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.010 local terms energy: -172.203139 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.744 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: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -587.519019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.720692 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.009 local terms energy: -158.198201 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.808667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.808667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925684 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.002 local terms energy: -142.814066 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -571.822016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.096812 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.003 local terms energy: -148.631890 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -568.793056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196783 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.076 local terms energy: -152.297047 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.117 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -567.981607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543210 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.002 local terms energy: -150.236657 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -546.277057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.277057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786594 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.225 local terms energy: -138.126965 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -543.894151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943785 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.243 local terms energy: -135.732161 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.137 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -606.908761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.908761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941735 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -171.450 Base-Backbone interact. energy: 0.262 local terms energy: -164.121272 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.097917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341286 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.001 local terms energy: -161.401739 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -599.201480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.201480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.316290 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.013 local terms energy: -160.547332 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -49.646 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: 386 Temperature: 1.050000 Total energy: -577.206634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551699 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.005 local terms energy: -156.499467 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -577.388881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.701371 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.013 local terms energy: -153.961471 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -582.526488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.931668 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.075 local terms energy: -153.660684 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -51.669 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -555.862054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010173 (E_RNA) where: Base-Base interactions energy: -406.577 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.302 local terms energy: -149.131266 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -46.939 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -563.596480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947174 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.003 local terms energy: -144.920800 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.351 (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: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -551.398554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194809 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.036 local terms energy: -145.418256 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.264 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: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -527.957502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.957502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.231353 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.693 local terms energy: -114.509148 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -7.255 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -606.659406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.659406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.907158 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.001 local terms energy: -166.876220 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -602.280262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458816 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.001 local terms energy: -168.316639 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -51.162 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -602.823431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.210262 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.002 local terms energy: -160.156617 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.685050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.685050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779575 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.036 local terms energy: -158.938729 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -53.038 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -571.805109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.805109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.007948 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.030 local terms energy: -151.594311 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -575.999985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.999985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830876 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.000 local terms energy: -156.234592 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -553.504066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.764855 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.006 local terms energy: -139.199947 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -562.262394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.947065 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.078 local terms energy: -141.339276 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -539.934164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.934164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.667232 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.004 local terms energy: -132.836169 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -45.700 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -516.640264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873739 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -147.974 Base-Backbone interact. energy: 2.471 local terms energy: -130.333564 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -613.984641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.984641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.033710 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.001 local terms energy: -170.594879 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -602.825889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366970 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.001 local terms energy: -163.902514 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -51.806 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -602.212736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.212736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435830 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.000 local terms energy: -170.142902 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -587.265613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.548182 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.051 local terms energy: -161.497904 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -586.543321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922083 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.001 local terms energy: -159.292994 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -51.205 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -571.177694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.177694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873726 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.003 local terms energy: -148.228607 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -48.564 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -591.094184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263924 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.001 local terms energy: -155.249973 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -561.461916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510142 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.002 local terms energy: -144.246649 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -49.733 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -528.875864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441094 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.143 local terms energy: -125.354678 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -47.524 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -545.723360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.723360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.341662 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.006 local terms energy: -145.249407 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -613.076235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.076235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.218656 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.002 local terms energy: -168.902122 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -603.556702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.556702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.748926 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.001 local terms energy: -167.033502 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -53.316 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -597.635498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926097 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.001 local terms energy: -152.091032 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.836162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.359695 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.002 local terms energy: -161.129867 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -584.090108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.267939 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.003 local terms energy: -155.144845 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -572.303855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.303855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563248 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.003 local terms energy: -138.960286 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -565.618418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.866636 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.006 local terms energy: -144.518723 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -549.284815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.284815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480555 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.001 local terms energy: -138.609106 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -553.698183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.698183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468819 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.002 local terms energy: -148.345887 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -46.832 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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -543.997286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.739561 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.001 local terms energy: -140.912069 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -610.778653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.778653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.908529 (E_RNA) where: Base-Base interactions energy: -449.783 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.001 local terms energy: -161.124035 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -605.118564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369246 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.001 local terms energy: -164.387178 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -590.844946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.844946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943641 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.142 local terms energy: -158.356671 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -587.209463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416156 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.000 local terms energy: -156.003225 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.421 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: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -575.308629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513401 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.044 local terms energy: -157.851472 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -50.077 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -570.776121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029159 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.004 local terms energy: -154.248141 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -569.427363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.427363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.757163 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.056 local terms energy: -149.905509 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -551.890556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465523 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.122 local terms energy: -130.386985 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -537.415751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.415751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.197709 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.001 local terms energy: -139.629584 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -540.414392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.414392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.482831 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.027 local terms energy: -133.552563 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.919857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.919857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.335288 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -174.741 Base-Backbone interact. energy: -0.006 local terms energy: -163.175679 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -52.271 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -599.132415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347223 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -174.379 Base-Backbone interact. energy: -0.003 local terms energy: -160.388600 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.215 (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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -599.789738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.789738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980460 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.002 local terms energy: -169.817140 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -53.093 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -578.247284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469848 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.001 local terms energy: -151.001055 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -580.051319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.221026 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.001 local terms energy: -154.160829 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -589.719235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.102823 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.002 local terms energy: -161.994204 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -562.791170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.791170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199736 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.001 local terms energy: -146.408641 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -543.412076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.660950 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.023 local terms energy: -128.565858 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -46.496 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: 391 Temperature: 1.300000 Total energy: -545.923960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.923960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.062804 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.002 local terms energy: -120.711734 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -536.968956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.968956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.163078 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.140 local terms energy: -135.954290 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -46.882 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -610.092486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.092486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.204563 (E_RNA) where: Base-Base interactions energy: -445.990 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.160 local terms energy: -164.054245 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -607.858621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.858621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.871111 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -168.029403 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -587.500919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.500919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.050806 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.006 local terms energy: -158.997458 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.151 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: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -592.264715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.740893 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.045 local terms energy: -162.058411 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -586.370392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545497 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.001 local terms energy: -147.113328 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -570.559326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.559326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760997 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.003 local terms energy: -142.524569 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -568.380148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.833936 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.008 local terms energy: -145.871795 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -49.203 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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -557.244786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549086 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.019 local terms energy: -144.423566 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.879 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: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -536.997812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.997812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.010584 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.009 local terms energy: -126.881718 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -553.454024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.851336 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.002 local terms energy: -140.597612 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -613.256153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.256153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.422485 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.313 local terms energy: -176.288096 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -603.661029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.661029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.775659 (E_RNA) where: Base-Base interactions energy: -442.152 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.001 local terms energy: -161.622185 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.927 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -598.084234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.084234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297681 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.001 local terms energy: -165.439578 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.804040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.958144 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.042 local terms energy: -148.723971 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.690 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -586.628029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844718 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.001 local terms energy: -162.579422 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -568.596415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.650154 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.002 local terms energy: -147.863502 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -49.804 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: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -555.046976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584995 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -157.999 Base-Backbone interact. energy: 0.783 local terms energy: -145.444931 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -551.605310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174997 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.239 local terms energy: -145.538372 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -559.229776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.229776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025794 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.003 local terms energy: -157.104486 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 1.796 (S_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: 393 Temperature: 1.350000 Total energy: -555.246327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902322 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.003 local terms energy: -151.555545 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -609.102597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.102597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.374418 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.012 local terms energy: -162.402419 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -611.902376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.902376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.176937 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.006 local terms energy: -167.054683 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.327 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -604.101119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.101119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.285522 (E_RNA) where: Base-Base interactions energy: -443.283 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.001 local terms energy: -161.002415 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.383 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -592.944712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028647 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.002 local terms energy: -152.716197 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -590.425614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812807 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.001 local terms energy: -162.429355 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -560.690208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.690208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988818 (E_RNA) where: Base-Base interactions energy: -420.028 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.002 local terms energy: -140.958251 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -565.212315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605467 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.215 local terms energy: -148.018322 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -554.588093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.588093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969835 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.001 local terms energy: -140.914804 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -48.164 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: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -550.108105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.108105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450067 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.080 local terms energy: -147.271035 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -48.218 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -552.307832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.307832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896732 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.001 local terms energy: -140.779847 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -602.936073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.006901 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.006 local terms energy: -161.520123 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.993 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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -604.760547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.760547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031893 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.001 local terms energy: -161.705364 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -600.142355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.142355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.495323 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.001 local terms energy: -163.290445 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -588.507108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.507108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620169 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.001 local terms energy: -159.584232 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -590.355401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796049 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -168.365 Base-Backbone interact. energy: 1.295 local terms energy: -156.677657 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -581.992677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994547 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.123 local terms energy: -151.511163 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -562.749928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.749928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566753 (E_RNA) where: Base-Base interactions energy: -433.961 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.002 local terms energy: -129.603600 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -49.853 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -547.526837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.954996 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.002 local terms energy: -143.604591 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -542.529158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784589 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.001 local terms energy: -135.342830 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -547.331280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.331280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734453 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -155.041 Base-Backbone interact. energy: 0.370 local terms energy: -137.530626 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.494423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.773656 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.001 local terms energy: -165.660461 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.741 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.020016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.020016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.083807 (E_RNA) where: Base-Base interactions energy: -450.208 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.042 local terms energy: -151.834044 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.196 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: 396 Temperature: 1.000000 Total energy: -598.772912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826980 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.000 local terms energy: -165.287725 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -591.718852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.143138 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.004 local terms energy: -154.029274 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -588.104976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.518808 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.002 local terms energy: -148.045201 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.557 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: 396 Temperature: 1.150000 Total energy: -578.187525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625742 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -163.409 Base-Backbone interact. energy: 0.963 local terms energy: -158.234253 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -47.825 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -562.200807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.200807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531846 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.008 local terms energy: -147.595246 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -48.936 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -579.660648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999326 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.082 local terms energy: -153.967004 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -555.168240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402824 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.163 local terms energy: -142.898911 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -532.596689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.596689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256545 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.012 local terms energy: -122.753893 where: bonds (distance) C4'-P energy: -6.658 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -624.921635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.921635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.006812 (E_RNA) where: Base-Base interactions energy: -450.352 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.005 local terms energy: -174.649663 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -603.002966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.116793 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.001 local terms energy: -157.715570 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -603.090269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471367 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.006 local terms energy: -170.371067 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -588.807244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.807244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.206054 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.004 local terms energy: -150.164558 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -582.975795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108969 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.003 local terms energy: -154.190882 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -580.016417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628066 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.000 local terms energy: -154.760055 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -569.366917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.366917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567043 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.507 local terms energy: -149.292849 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -558.966186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.263679 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.002 local terms energy: -147.458380 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -551.337546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.723984 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.006 local terms energy: -139.916800 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -538.225901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.225901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.081970 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.036 local terms energy: -135.055788 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -611.215962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.215962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.488155 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.001 local terms energy: -172.010271 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -603.439008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.492517 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.156 local terms energy: -161.648461 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.724 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -595.898079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.898079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287728 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.280 local terms energy: -162.940849 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.805574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101176 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.001 local terms energy: -158.143239 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -51.298 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -587.792174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.792174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.205095 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.000 local terms energy: -160.775567 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -577.858605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.858605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953767 (E_RNA) where: Base-Base interactions energy: -439.762 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.001 local terms energy: -138.189949 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -49.195 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: 398 Temperature: 1.200000 Total energy: -569.250882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.250882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825317 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.052 local terms energy: -145.877813 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -51.105 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: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -559.916147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.916147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964328 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.001 local terms energy: -146.283522 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.733 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -560.490715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.490715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118134 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.002 local terms energy: -148.730734 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -536.764848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.764848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.704838 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.005 local terms energy: -143.535318 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -614.018115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.018115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.223117 (E_RNA) where: Base-Base interactions energy: -444.457 where: short stacking energy: -176.757 Base-Backbone interact. energy: -0.000 local terms energy: -169.765359 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.218558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.218558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293899 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.003 local terms energy: -162.333197 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -590.441602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542092 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -155.932314 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.518 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -595.936570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.567533 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.157 local terms energy: -162.666487 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.794 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -588.034761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.174874 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.009 local terms energy: -167.256407 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -583.460048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859414 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.041 local terms energy: -156.368738 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -570.934502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522334 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.004 local terms energy: -153.518367 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -555.668814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.668814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292300 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -153.364 Base-Backbone interact. energy: 0.406 local terms energy: -142.955474 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -544.700731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.700731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.173908 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.003 local terms energy: -145.040092 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -544.734659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.734659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.135172 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.115 local terms energy: -137.536737 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -611.222008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.222008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.313072 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.002 local terms energy: -169.664115 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -601.659000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946604 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.001 local terms energy: -164.723278 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -588.553810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.553810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.065305 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.001 local terms energy: -152.101330 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.236 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -576.593957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.593957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756073 (E_RNA) where: Base-Base interactions energy: -422.497 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.009 local terms energy: -154.250054 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -579.633492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956075 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.002 local terms energy: -152.588874 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -47.040 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: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -580.715922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.715922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.989389 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.000 local terms energy: -153.748666 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -560.015648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461097 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.127 local terms energy: -143.458259 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -48.894 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -554.524145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.524145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.779568 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.004 local terms energy: -141.835088 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -545.997004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.997004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.229327 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.054 local terms energy: -137.617418 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -47.941 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: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -539.591118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.591118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.853786 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.020 local terms energy: -143.941577 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -46.758 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: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -600.219229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.219229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.511147 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.011 local terms energy: -158.411113 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -51.136 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -598.997090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.300011 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.000 local terms energy: -166.983917 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.641 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -596.334088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482311 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.292 local terms energy: -155.199887 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -594.279188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426784 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.001 local terms energy: -158.920510 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -51.169 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: 401 Temperature: 1.100000 Total energy: -565.272333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412423 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.123 local terms energy: -148.759785 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -566.827476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.827476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282169 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.029 local terms energy: -153.849049 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -46.123 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -570.880722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.880722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.153263 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.002 local terms energy: -148.949559 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -556.364325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.464730 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.008 local terms energy: -143.983223 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.100 (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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -569.028958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.713369 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.006 local terms energy: -152.983091 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -538.376188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.376188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712049 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.003 local terms energy: -133.512019 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -609.708130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.708130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.920900 (E_RNA) where: Base-Base interactions energy: -448.402 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.167 local terms energy: -161.351542 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.201 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: 402 Temperature: 0.950000 Total energy: -599.357804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686170 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.003 local terms energy: -164.319588 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -593.946210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445378 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.002 local terms energy: -157.331309 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -49.127 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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -579.271990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517659 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.001 local terms energy: -153.116890 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -571.701614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766292 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.007 local terms energy: -143.220909 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -45.964 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -575.040350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.040350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290571 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.001 local terms energy: -150.823384 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.682 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: 402 Temperature: 1.200000 Total energy: -579.523064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.523064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980698 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.002 local terms energy: -156.977214 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -561.285685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.285685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.613687 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.001 local terms energy: -144.877480 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -565.431267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.947721 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.007 local terms energy: -142.119081 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -537.361312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.361312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.021419 (E_RNA) where: Base-Base interactions energy: -395.943 where: short stacking energy: -148.699 Base-Backbone interact. energy: 1.611 local terms energy: -144.410088 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -611.237709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.237709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520210 (E_RNA) where: Base-Base interactions energy: -449.301 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.001 local terms energy: -162.218984 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -52.381 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -600.629399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.629399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702575 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.009 local terms energy: -162.488301 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.286278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564792 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.575 local terms energy: -160.570879 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -577.811180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.465517 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.002 local terms energy: -150.352007 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -47.712 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -584.372523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.389144 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.000 local terms energy: -147.989012 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -575.034252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209073 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.001 local terms energy: -143.712149 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -577.510046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951313 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.001 local terms energy: -156.039346 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -565.042611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.042611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.535075 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.166 local terms energy: -142.909155 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -547.714450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.714450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183051 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.030 local terms energy: -137.048417 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -47.410 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: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -540.257487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.257487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417976 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.012 local terms energy: -140.457665 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -610.387397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480888 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.002 local terms energy: -168.524580 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.460 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: 404 Temperature: 0.950000 Total energy: -610.492671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.492671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716652 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.002 local terms energy: -169.599388 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -52.441 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.201233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.687697 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.308 local terms energy: -150.502057 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -596.587263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747378 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.000 local terms energy: -160.810714 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -51.348 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: 404 Temperature: 1.100000 Total energy: -581.946948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.311097 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.002 local terms energy: -163.078168 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -572.166777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441574 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.000 local terms energy: -151.885687 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -573.657037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300973 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.004 local terms energy: -146.348656 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.308 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -559.265903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658107 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.122 local terms energy: -149.307595 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -554.992840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237032 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.006 local terms energy: -140.783390 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.244 (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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -547.992914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.992914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.350810 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.175 local terms energy: -135.814127 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -610.108266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.108266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.221604 (E_RNA) where: Base-Base interactions energy: -446.070 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.008 local terms energy: -164.143472 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.674 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -610.159208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.159208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237260 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.007 local terms energy: -166.904935 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -588.672571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980267 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.171 local terms energy: -156.105152 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -585.714057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877285 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.001 local terms energy: -153.814562 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -581.346103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950435 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.019 local terms energy: -144.843068 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -52.400 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -580.858305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154093 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.001 local terms energy: -157.783449 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -580.328602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.651722 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.008 local terms energy: -152.082921 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.496 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -558.745667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031049 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.281 local terms energy: -146.521865 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -565.388172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.388172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.017781 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -163.056 Base-Backbone interact. energy: 0.657 local terms energy: -151.735632 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.073 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -547.928703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524613 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.302 local terms energy: -143.603755 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -615.349344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.349344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.650420 (E_RNA) where: Base-Base interactions energy: -451.775 where: short stacking energy: -178.713 Base-Backbone interact. energy: -0.002 local terms energy: -163.873186 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.859 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -602.544279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.544279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751018 (E_RNA) where: Base-Base interactions energy: -435.594 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.050 local terms energy: -167.106673 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.403 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -586.929571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.929571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.141311 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.858 local terms energy: -156.054635 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -585.512359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.821930 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -155.226166 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.628 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -582.300275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.300275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456832 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.123 local terms energy: -155.488486 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -586.806327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.806327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321250 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.002 local terms energy: -156.502373 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -570.246233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590903 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.240 local terms energy: -144.319644 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -569.925004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.925004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543384 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.002 local terms energy: -151.677127 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -548.201580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.201580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.554953 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -151.598 Base-Backbone interact. energy: 0.541 local terms energy: -142.648225 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -547.364713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999618 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.002 local terms energy: -142.785554 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -50.878 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: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -611.473491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.473491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.547095 (E_RNA) where: Base-Base interactions energy: -441.138 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.003 local terms energy: -170.664023 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.318545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.318545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.603048 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.011 local terms energy: -158.322318 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.757 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -596.608202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727699 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.002 local terms energy: -152.967660 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -593.920839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205471 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.001 local terms energy: -158.886810 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -587.782508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939074 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.002 local terms energy: -160.332956 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -573.548218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578111 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.282 local terms energy: -140.463407 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -48.168 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -561.994955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.400578 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.001 local terms energy: -145.720824 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -565.209585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494958 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.000 local terms energy: -149.385886 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -559.690725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.690725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.141350 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.001 local terms energy: -151.979932 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -543.137397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.137397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.776818 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.003 local terms energy: -132.791241 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -597.125324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550421 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.158 local terms energy: -162.242125 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -597.410266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923172 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.001 local terms energy: -163.142282 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -598.352169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.603154 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.213 local terms energy: -172.761473 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -583.852645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.852645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.991250 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.001 local terms energy: -158.253526 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.737 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -579.557640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177693 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.001 local terms energy: -152.948333 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -581.555162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733665 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.280 local terms energy: -155.437475 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -578.430385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707297 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.003 local terms energy: -162.000157 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -569.139694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704961 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.488 local terms energy: -148.440312 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -544.437078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759408 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.019 local terms energy: -147.875831 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -46.165 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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -538.036716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.459664 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -153.153 Base-Backbone interact. energy: 0.096 local terms energy: -138.253601 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -47.810 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -603.352358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.352358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.550576 (E_RNA) where: Base-Base interactions energy: -442.512 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.004 local terms energy: -161.034342 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -606.320520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.512398 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.003 local terms energy: -169.266177 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -590.104135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324338 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.002 local terms energy: -152.732142 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.168987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.168987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410909 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.000 local terms energy: -157.501421 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -50.449 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -586.969568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.969568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177238 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.002 local terms energy: -150.355093 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.543 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: 409 Temperature: 1.150000 Total energy: -574.241853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.241853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515069 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.004 local terms energy: -148.493248 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -559.954989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.954989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.149499 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.005 local terms energy: -142.522368 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -557.154453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391431 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.002 local terms energy: -142.443732 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -46.761 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: 409 Temperature: 1.300000 Total energy: -563.882756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057003 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.002 local terms energy: -149.526373 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -540.618391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.618391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.393680 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.007 local terms energy: -134.358620 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -603.643791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.643791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.814374 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.001 local terms energy: -166.158703 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -599.445778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.682261 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.007 local terms energy: -166.483922 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.009 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -589.035503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.035503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197733 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.001 local terms energy: -151.494630 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -591.673863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874061 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.000 local terms energy: -163.630017 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.301 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -585.512112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780218 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.002 local terms energy: -149.712632 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -50.279 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: 410 Temperature: 1.150000 Total energy: -574.553702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013656 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.004 local terms energy: -149.325867 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -567.557733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.176652 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.003 local terms energy: -146.809558 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -560.008491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.549466 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.006 local terms energy: -140.093946 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -556.715324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.238554 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.082 local terms energy: -133.787125 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -552.693986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237184 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.004 local terms energy: -144.211952 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -603.279208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.279208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.397505 (E_RNA) where: Base-Base interactions energy: -443.743 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.002 local terms energy: -159.652598 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.616 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: 411 Temperature: 0.950000 Total energy: -610.141021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.141021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.389112 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.002 local terms energy: -168.395761 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -598.893448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.893448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529650 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.001 local terms energy: -167.348210 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.949 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: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -589.037857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222166 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.002 local terms energy: -154.305705 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.068 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: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -585.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.961110 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.004 local terms energy: -167.244807 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -577.657456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.104825 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -167.787 Base-Backbone interact. energy: 0.982 local terms energy: -152.813201 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.851 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -570.614816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.614816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.752789 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.002 local terms energy: -149.564729 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -47.992 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -564.726519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030346 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.003 local terms energy: -147.290708 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -556.045207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.045207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329640 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.041 local terms energy: -142.519082 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -525.545474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.299505 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.027 local terms energy: -139.027834 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -604.954328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.954328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010396 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.000 local terms energy: -163.777986 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -607.140455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.140455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.391386 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.001 local terms energy: -170.217259 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -593.149115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.149115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415695 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.281 local terms energy: -161.303970 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.352 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -582.631822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.631822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741334 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.008 local terms energy: -160.161688 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.966 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -586.389437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.389437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.456158 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -161.602 Base-Backbone interact. energy: 1.440 local terms energy: -152.740788 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.966 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -577.291941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551333 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.002 local terms energy: -142.139748 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -562.225208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665996 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.001 local terms energy: -151.929118 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -43.320 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: 412 Temperature: 1.250000 Total energy: -560.878329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.878329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.372070 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.165 local terms energy: -149.445977 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -539.505524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.505524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.853121 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.026 local terms energy: -134.455787 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -544.811500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023984 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.000 local terms energy: -139.314215 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -48.775 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -604.638225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.638225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.889133 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.001 local terms energy: -162.676552 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.525 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: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -602.131202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.548501 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.041 local terms energy: -164.525598 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -597.358039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819659 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.198 local terms energy: -162.500059 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -593.485662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822619 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.002 local terms energy: -159.701750 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -573.663344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955855 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.045 local terms energy: -144.643420 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.107 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -581.261046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635735 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.000 local terms energy: -154.668413 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -49.375 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -570.279159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.531935 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.214 local terms energy: -156.524144 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -566.177543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.177543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269796 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.004 local terms energy: -153.354927 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -545.751147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.751147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095323 (E_RNA) where: Base-Base interactions energy: -414.813 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.093 local terms energy: -131.189028 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -544.003648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963993 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.576 local terms energy: -137.547893 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -609.294011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.294011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496476 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.043 local terms energy: -165.916906 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.223293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.474669 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.008 local terms energy: -162.966587 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -599.310964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502560 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.003 local terms energy: -162.884314 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -50.311 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: 414 Temperature: 1.050000 Total energy: -590.024630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.280476 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.009 local terms energy: -156.609465 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -590.889389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.889389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298449 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.000 local terms energy: -155.592727 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -580.661831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.148898 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.005 local terms energy: -152.731156 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.754 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -567.093717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.093717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563330 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.001 local terms energy: -141.639770 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -561.942836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269105 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.014 local terms energy: -151.287671 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -554.019484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109933 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.032 local terms energy: -134.520671 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -46.600 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -540.075935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.912172 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.000 local terms energy: -145.968738 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.688 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -614.264774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.264774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.547660 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.128 local terms energy: -171.749564 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -601.883426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.883426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.055914 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.607222 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -26.361 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: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -599.438788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681815 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -168.066 Base-Backbone interact. energy: 0.155 local terms energy: -158.474320 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -50.288 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -596.944532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.138661 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.122 local terms energy: -156.003094 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -49.606 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: 415 Temperature: 1.100000 Total energy: -584.407801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.848563 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.001 local terms energy: -146.333136 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -575.784150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.453333 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.003 local terms energy: -153.861448 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -566.223404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432860 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.325 local terms energy: -148.847585 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -544.407644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.407644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962240 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.003 local terms energy: -136.651713 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -546.900534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173165 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.005 local terms energy: -136.744199 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -555.777174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965567 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.043 local terms energy: -143.844341 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -609.457664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.457664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.892074 (E_RNA) where: Base-Base interactions energy: -451.096 where: short stacking energy: -176.726 Base-Backbone interact. energy: -0.003 local terms energy: -158.796755 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.434 (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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -594.070484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.070484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.485562 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.004 local terms energy: -158.855551 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -592.525105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597942 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.001 local terms energy: -154.490752 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -590.682061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.682061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.802583 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.007 local terms energy: -149.425915 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.551 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -582.437271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592999 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.001 local terms energy: -156.704179 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -576.109472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.109472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247766 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.002 local terms energy: -150.733604 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -567.401010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644164 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.002 local terms energy: -143.757527 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -555.409256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.409256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.688767 (E_RNA) where: Base-Base interactions energy: -419.125 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.004 local terms energy: -136.558858 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -49.068 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -550.546447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.595335 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.129 local terms energy: -139.884908 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -49.963 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -548.332609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.332609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.825006 (E_RNA) where: Base-Base interactions energy: -403.718 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.001 local terms energy: -145.106035 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.534473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.534473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.762116 (E_RNA) where: Base-Base interactions energy: -448.257 where: short stacking energy: -176.772 Base-Backbone interact. energy: -0.001 local terms energy: -160.503902 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.837 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -608.365364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.365364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.457643 (E_RNA) where: Base-Base interactions energy: -445.392 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.002 local terms energy: -166.790587 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -586.984649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.984649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.516315 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.002 local terms energy: -166.203608 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -49.489 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -584.775387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.095681 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.056 local terms energy: -160.199265 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -571.808000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.076417 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.001 local terms energy: -147.491498 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -47.770 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -571.038145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.279451 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.002 local terms energy: -147.096006 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -566.114620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404747 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.021 local terms energy: -147.939222 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.042 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: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -552.713646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.713646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943517 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -159.808 Base-Backbone interact. energy: 0.186 local terms energy: -132.869062 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -562.131652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.415372 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.001 local terms energy: -157.028887 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -548.474042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.474042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179047 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.083 local terms energy: -144.403370 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -608.514430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.514430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893783 (E_RNA) where: Base-Base interactions energy: -443.674 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.123 local terms energy: -165.290221 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -600.302112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328690 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.635 local terms energy: -160.209723 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.463021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.463021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967596 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.000 local terms energy: -154.760030 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -597.613107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.613107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669872 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.004 local terms energy: -165.616442 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -576.204482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.576322 (E_RNA) where: Base-Base interactions energy: -434.112 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.160 local terms energy: -142.783790 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -587.041719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.196837 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.004 local terms energy: -146.650339 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.182 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: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -576.938194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465209 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.002 local terms energy: -144.816329 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -551.915678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.915678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.205981 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.002 local terms energy: -138.580899 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -549.272407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.272407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.691780 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.002 local terms energy: -133.735186 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -47.328 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -547.055959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.055959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.692331 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.326 local terms energy: -143.012921 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -614.547305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.547305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.604106 (E_RNA) where: Base-Base interactions energy: -452.749 where: short stacking energy: -177.790 Base-Backbone interact. energy: -0.001 local terms energy: -161.854000 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -590.498042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.498042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843026 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.001 local terms energy: -151.435267 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.382 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -589.611204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073446 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.020 local terms energy: -160.766040 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -595.694930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.694930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933761 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.004 local terms energy: -158.481714 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.655 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: 419 Temperature: 1.100000 Total energy: -579.292234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.292234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.800709 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.293 local terms energy: -149.538403 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -582.883947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.054164 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.002 local terms energy: -154.780887 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -570.624001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936469 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.004 local terms energy: -151.086279 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -573.159504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.159504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358275 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.006 local terms energy: -146.639064 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -50.144 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: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -545.822966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.822966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181999 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.001 local terms energy: -130.011437 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -7.158 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -543.994849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.994849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609313 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -152.972 Base-Backbone interact. energy: 0.486 local terms energy: -138.476521 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -47.622 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: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -610.828444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.828444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049083 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.002 local terms energy: -172.938719 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -607.885621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.885621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.967822 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.002 local terms energy: -166.382645 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -50.614 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -597.343850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380686 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.002 local terms energy: -158.207541 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -590.018459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.359862 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.282 local terms energy: -153.045277 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -585.694884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127903 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.041 local terms energy: -154.745365 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.395 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: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.568973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903466 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.005 local terms energy: -145.018223 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -565.242061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.242061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775212 (E_RNA) where: Base-Base interactions energy: -425.646 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.700 local terms energy: -139.429879 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -48.493 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: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -568.164811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553779 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.001 local terms energy: -147.422718 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -551.624828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950814 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.001 local terms energy: -149.186560 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.378 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -553.408916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.408916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.767651 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.003 local terms energy: -139.187855 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.836109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.836109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.198303 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.001 local terms energy: -171.139013 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.453 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.240595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.240595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.530163 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.001 local terms energy: -165.512818 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -50.459 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -593.690419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129969 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.212 local terms energy: -161.784253 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.466 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -602.339677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.339677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498793 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.005 local terms energy: -162.389269 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.540 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -584.057368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361112 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.002 local terms energy: -154.761134 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -50.261 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -568.194271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411629 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -154.604 Base-Backbone interact. energy: -1.211 local terms energy: -154.012316 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -571.488403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.488403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.716655 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.018 local terms energy: -153.632417 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.814 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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -565.214543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053765 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.290 local terms energy: -150.125774 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.248 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -565.921531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.921531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.652300 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.007 local terms energy: -149.988617 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -542.139335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.139335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666240 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.002 local terms energy: -130.535601 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -609.634145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.634145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875724 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.011 local terms energy: -169.112185 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -601.931525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.059940 (E_RNA) where: Base-Base interactions energy: -443.639 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.001 local terms energy: -160.463121 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -592.361791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441217 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.219 local terms energy: -157.455434 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -584.296430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586639 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.002 local terms energy: -154.688023 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -576.381140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537755 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.004 local terms energy: -157.496280 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -577.799009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145167 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.007 local terms energy: -155.104912 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -577.188529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344159 (E_RNA) where: Base-Base interactions energy: -424.018 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.238 local terms energy: -153.153598 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -561.158765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.158765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368017 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.005 local terms energy: -142.403540 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -547.312026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.312026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624113 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.011 local terms energy: -141.834919 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -552.057918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.057918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.457811 (E_RNA) where: Base-Base interactions energy: -405.186 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.001 local terms energy: -147.270196 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -614.183693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.183693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.330595 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.294 local terms energy: -177.586669 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -610.020003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.371138 (E_RNA) where: Base-Base interactions energy: -448.808 where: short stacking energy: -176.176 Base-Backbone interact. energy: -0.001 local terms energy: -162.593321 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -595.030721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346477 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.042 local terms energy: -156.454058 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -598.186960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.186960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282861 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.005 local terms energy: -162.115566 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.224 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -576.517995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.517995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.753133 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.001 local terms energy: -146.050671 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.961 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -577.496267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628846 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.002 local terms energy: -152.553834 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -47.871 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: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -572.213899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421705 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.007 local terms energy: -145.205304 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -51.285 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -560.673367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140873 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.013 local terms energy: -152.417406 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -554.193415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.193415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.637526 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.010 local terms energy: -146.288321 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -549.102974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.102974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614050 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.123 local terms energy: -152.162270 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -49.404 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: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -609.694053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.694053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.940584 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.001 local terms energy: -166.127390 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.780 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -601.473776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.473776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575480 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.232072 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -586.998721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114606 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.031 local terms energy: -159.879137 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -591.448486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.545973 (E_RNA) where: Base-Base interactions energy: -429.408 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.007 local terms energy: -163.027592 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -580.463370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.463370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647145 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.007 local terms energy: -154.258898 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -52.051 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -564.946073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.737608 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.037 local terms energy: -149.104837 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.213556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637169 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -160.643 Base-Backbone interact. energy: 0.295 local terms energy: -146.526382 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -563.307430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.307430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745081 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.143 local terms energy: -145.016537 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -558.528658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998686 (E_RNA) where: Base-Base interactions energy: -409.867 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.235 local terms energy: -148.896366 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.730 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -552.161116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.161116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.368459 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.173 local terms energy: -132.291964 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -46.957 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -607.337547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.337547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437361 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.157 local terms energy: -163.384480 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -594.162895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537548 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.007 local terms energy: -162.230064 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.488 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -591.844860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179194 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.003 local terms energy: -165.188636 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -588.087634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.211300 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.016 local terms energy: -159.938834 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -583.195760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.195760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457326 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.007 local terms energy: -156.640621 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -577.149812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698215 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.214 local terms energy: -159.212749 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.548 (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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -558.696363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.069887 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.016 local terms energy: -150.065847 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -560.657368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134321 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.001 local terms energy: -153.554646 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.515 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -561.599479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.599479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002059 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.169 local terms energy: -143.403958 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.369 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -533.704816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.704816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.255190 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.027 local terms energy: -129.140802 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -604.594988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.594988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860611 (E_RNA) where: Base-Base interactions energy: -451.983 where: short stacking energy: -175.130 Base-Backbone interact. energy: -0.001 local terms energy: -152.876293 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -591.477779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.477779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.689636 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.002 local terms energy: -156.824507 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -592.071228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185634 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -174.796 Base-Backbone interact. energy: -0.009 local terms energy: -147.756217 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -579.137423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.272056 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.001 local terms energy: -152.585311 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -583.915764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.915764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959709 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.002 local terms energy: -151.152446 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -586.418348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692105 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.122 local terms energy: -145.685203 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -51.448 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: 426 Temperature: 1.200000 Total energy: -576.859642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122814 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.006 local terms energy: -146.193832 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.501 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -556.143877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.143877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368894 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.001 local terms energy: -138.436180 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -49.069 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -555.849485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.572350 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.020 local terms energy: -148.289712 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -548.341630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.510083 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.003 local terms energy: -138.831599 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -606.703683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.703683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957790 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.000 local terms energy: -162.889560 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -597.914688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.089390 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.001 local terms energy: -158.635691 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -594.820250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.820250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173808 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.002 local terms energy: -157.851516 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.825 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -585.262864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.262864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400031 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.001 local terms energy: -148.273710 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -582.475855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714435 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.113 local terms energy: -162.269318 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -49.892 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -581.825489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.825489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.207564 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.006 local terms energy: -146.736773 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.105 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -564.587550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.587550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.326887 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.004 local terms energy: -145.976007 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -567.427319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.427319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.623792 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -146.430349 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -546.341461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.341461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679789 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.164 local terms energy: -144.961128 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -548.660329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.660329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.939665 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.548 local terms energy: -144.322632 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -48.612 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -602.463422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.463422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541167 (E_RNA) where: Base-Base interactions energy: -453.595 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.001 local terms energy: -149.844168 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -593.443199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.443199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622481 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.002 local terms energy: -157.548047 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -591.748756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.748756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077784 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.001 local terms energy: -157.950917 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -591.504388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.504388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.743215 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.008 local terms energy: -154.790864 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -596.997784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.553996 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.042 local terms energy: -161.867455 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -581.377537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.377537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475904 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.015 local terms energy: -156.262449 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -48.865 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -563.274720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.274720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640432 (E_RNA) where: Base-Base interactions energy: -408.463 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.010 local terms energy: -155.167021 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -48.899 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -565.964661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.808144 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.002 local terms energy: -147.300196 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -547.715558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.715558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125962 (E_RNA) where: Base-Base interactions energy: -400.452 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.002 local terms energy: -148.262281 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -558.880075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527941 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.212 local terms energy: -139.087376 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -44.971 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -606.889526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.889526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182960 (E_RNA) where: Base-Base interactions energy: -444.113 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.003 local terms energy: -163.389876 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -604.670785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.670785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894596 (E_RNA) where: Base-Base interactions energy: -448.567 where: short stacking energy: -177.679 Base-Backbone interact. energy: -0.203 local terms energy: -156.124399 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.300 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: 429 Temperature: 1.000000 Total energy: -590.851332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.851332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066889 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.001 local terms energy: -153.326118 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -590.391490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465686 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.008 local terms energy: -159.273117 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -596.415654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.607150 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.003 local terms energy: -167.754783 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -574.191036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836621 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.043 local terms energy: -154.585411 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -46.875 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.206034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.206034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.556731 (E_RNA) where: Base-Base interactions energy: -411.791 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.296 local terms energy: -149.497069 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -567.758745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198006 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -154.450 Base-Backbone interact. energy: 0.812 local terms energy: -158.793559 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -558.765694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.765694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024471 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.006 local terms energy: -140.324731 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -540.862454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.862454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.053998 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.001 local terms energy: -140.981488 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -614.034902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.034902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.240840 (E_RNA) where: Base-Base interactions energy: -448.707 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.001 local terms energy: -165.917312 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -592.847333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060392 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.002 local terms energy: -158.173710 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -595.313035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435760 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.127 local terms energy: -163.829689 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -588.737622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134946 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.006 local terms energy: -154.107443 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -583.093429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.093429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494651 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -151.692809 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -580.873620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215815 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.159 local terms energy: -159.512141 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -569.840819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.171983 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.277 local terms energy: -152.665143 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.195 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: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -553.155114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.155114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.496735 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.010 local terms energy: -142.151801 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -558.686266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931454 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.001 local terms energy: -141.654887 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.499 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: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -559.590572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.906552 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -158.308 Base-Backbone interact. energy: 4.331 local terms energy: -150.565123 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -599.493376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.493376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817326 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.002 local terms energy: -159.750451 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.324 (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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -609.515757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.515757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.760068 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.000 local terms energy: -166.447691 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -50.941 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -595.131672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.131672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.367556 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.001 local terms energy: -165.982107 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -587.183193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.183193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509544 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.212 local terms energy: -151.590104 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -573.053162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.053162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.373031 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -161.671 Base-Backbone interact. energy: 0.446 local terms energy: -147.302978 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -568.247359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.247359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.607525 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.289 local terms energy: -147.430175 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -572.434828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540900 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.002 local terms energy: -146.524273 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -564.474892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796929 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.005 local terms energy: -146.865655 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -550.177112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.371869 (E_RNA) where: Base-Base interactions energy: -411.173 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.239 local terms energy: -138.960298 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.652 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: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -549.624084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.066841 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -131.684463 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -614.232394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.232394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.544160 (E_RNA) where: Base-Base interactions energy: -446.731 where: short stacking energy: -178.235 Base-Backbone interact. energy: -0.003 local terms energy: -167.810154 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -601.618156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.618156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.921640 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.002 local terms energy: -161.501365 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -50.952 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -596.003342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.185037 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.001 local terms energy: -161.044058 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -50.666 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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -581.586820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.062146 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.315 local terms energy: -157.190162 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -580.623425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.970343 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.004 local terms energy: -142.090620 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -580.350123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.350123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688419 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.040 local terms energy: -145.116042 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -570.720796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.862619 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.296 local terms energy: -142.388690 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -45.980 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: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -565.493086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.493086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607737 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.610 local terms energy: -135.997566 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -48.781 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: 432 Temperature: 1.300000 Total energy: -567.422288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.422288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.556647 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -161.312 Base-Backbone interact. energy: 0.477 local terms energy: -143.303740 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -534.095745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.095745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.684271 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.009 local terms energy: -135.764168 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -599.337231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.589111 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.027 local terms energy: -160.387158 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.512 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -591.056061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216239 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -159.224104 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -599.204955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.426965 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.124 local terms energy: -159.597973 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -596.470404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691073 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.412 local terms energy: -152.633861 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.673 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -571.862315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120188 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.212 local terms energy: -144.613030 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -575.514393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.514393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.833732 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -166.508 Base-Backbone interact. energy: 2.146 local terms energy: -150.812615 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -564.007160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.007160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.171380 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -154.299 Base-Backbone interact. energy: 1.897 local terms energy: -148.325968 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.766 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -568.748796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104423 (E_RNA) where: Base-Base interactions energy: -418.258 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.012 local terms energy: -150.834374 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -563.813395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.051472 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.001 local terms energy: -152.896830 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -46.557 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -537.252344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.252344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.631770 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.152 local terms energy: -138.083370 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -602.850923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.850923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158367 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.050 local terms energy: -171.227965 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -610.936031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.936031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.159708 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.124 local terms energy: -165.203323 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -589.864323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270591 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.733 local terms energy: -156.385525 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.575 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: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -587.411246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.411246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741465 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.002 local terms energy: -159.335878 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -578.055240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221224 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.052 local terms energy: -155.224238 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -47.970 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -574.747533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.023578 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.003 local terms energy: -149.728562 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.595 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -575.355588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.355588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515458 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.009 local terms energy: -147.121339 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -565.115218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.115218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.355095 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.005 local terms energy: -145.403239 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -554.747504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033706 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.007 local terms energy: -128.713176 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -47.835 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -541.613228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427665 (E_RNA) where: Base-Base interactions energy: -397.499 where: short stacking energy: -148.097 Base-Backbone interact. energy: 0.169 local terms energy: -145.097669 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.847662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.847662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053903 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.026 local terms energy: -164.660083 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.315 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.656371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.656371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277016 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.125 local terms energy: -162.854735 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.365 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: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -590.826560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.135781 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.001 local terms energy: -161.918634 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -572.856879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388012 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.006 local terms energy: -152.243579 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -582.202461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.495922 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.003 local terms energy: -159.498125 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.737 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -566.652900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.652900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.822684 (E_RNA) where: Base-Base interactions energy: -420.467 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.002 local terms energy: -146.353238 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -567.232777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.232777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357611 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.009 local terms energy: -142.766135 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.956 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: 435 Temperature: 1.250000 Total energy: -570.857500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.009036 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.009 local terms energy: -150.813110 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.627 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -554.187754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401241 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.079 local terms energy: -136.065381 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -49.970 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: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -528.856562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.856562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158439 (E_RNA) where: Base-Base interactions energy: -393.169 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.551 local terms energy: -135.438069 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -606.894575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091660 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.000 local terms energy: -161.529074 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -601.246806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.246806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379245 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.003 local terms energy: -164.028851 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -602.151563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.151563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482322 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.010 local terms energy: -168.130634 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -588.389948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.548444 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.136 local terms energy: -147.945909 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -576.038741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.038741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.482036 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.003 local terms energy: -158.214143 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -584.597218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.095118 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.002 local terms energy: -161.585536 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -575.027487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.027487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414132 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.001 local terms energy: -154.123519 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -560.554438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.830113 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.003 local terms energy: -144.894146 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -553.895724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.388208 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.002 local terms energy: -146.579386 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -46.301 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -554.594775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.594775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907159 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.001 local terms energy: -156.711492 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.576 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: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -607.601334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.601334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.938589 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.004 local terms energy: -162.884451 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -609.122934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.122934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.421534 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.001 local terms energy: -163.555802 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.833 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -600.250100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.250100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688090 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.012 local terms energy: -160.705359 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -580.220513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.295032 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.013 local terms energy: -142.892954 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -595.630537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863940 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.001 local terms energy: -162.697649 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -585.462921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.486988 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.010 local terms energy: -149.948501 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.142 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -575.191415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582212 (E_RNA) where: Base-Base interactions energy: -432.115 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.587 local terms energy: -142.879953 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -563.263229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.752664 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.239 local terms energy: -144.364201 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -47.279 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -566.178946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.178946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665704 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.499 local terms energy: -145.194291 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -542.366534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.366534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618725 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.003 local terms energy: -136.130164 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -605.087285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.087285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.522346 (E_RNA) where: Base-Base interactions energy: -446.531 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.588 local terms energy: -158.403464 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -595.424517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785823 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.002 local terms energy: -150.960668 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -599.187386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.187386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.224440 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.244 local terms energy: -164.991413 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -578.663441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188118 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.018 local terms energy: -150.338787 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -583.914717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.914717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.244547 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -156.955937 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.977 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -578.702216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.702216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364722 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.042 local terms energy: -157.393552 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -562.547713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930843 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -159.049 Base-Backbone interact. energy: 0.755 local terms energy: -149.306586 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -46.343 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -566.192104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.192104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.664207 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.002 local terms energy: -139.272820 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -51.251 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -547.128021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.128021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365982 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.262 local terms energy: -141.685868 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -538.806639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.806639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166547 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.010 local terms energy: -136.365097 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -605.748996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.921873 (E_RNA) where: Base-Base interactions energy: -443.340 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.010 local terms energy: -162.571887 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -596.920422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.996231 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.000 local terms energy: -161.937187 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -586.080985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.080985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.282669 (E_RNA) where: Base-Base interactions energy: -424.918 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.002 local terms energy: -161.362619 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -612.946169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.946169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.093499 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.042 local terms energy: -169.057592 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -50.908 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: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -578.943370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.943370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.696009 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.578 local terms energy: -158.410739 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.830 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -562.133690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.133690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.547398 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.244 local terms energy: -145.223055 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -570.112827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.112827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521510 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.577 local terms energy: -155.257400 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -47.545 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: 439 Temperature: 1.250000 Total energy: -561.103818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.103818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.180832 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.157 local terms energy: -150.262160 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -540.055131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.055131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839384 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.285 local terms energy: -130.662921 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -46.103 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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -533.942246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.942246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.500172 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.015 local terms energy: -133.089783 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -45.858 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: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -599.956788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.240934 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.005 local terms energy: -159.483231 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -601.935031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.935031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.112285 (E_RNA) where: Base-Base interactions energy: -440.605 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.158 local terms energy: -161.348782 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -602.494776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.494776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791564 (E_RNA) where: Base-Base interactions energy: -444.608 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.001 local terms energy: -158.182251 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -48.490 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: 440 Temperature: 1.050000 Total energy: -580.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870353 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.011 local terms energy: -151.755612 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.718 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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -577.511096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905383 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.001 local terms energy: -151.588263 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -571.175832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.392533 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.003 local terms energy: -146.640920 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -553.403729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.537048 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.257 local terms energy: -122.610619 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -567.406916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106924 (E_RNA) where: Base-Base interactions energy: -411.243 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.002 local terms energy: -156.861354 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -536.476048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.476048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.379855 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.336 local terms energy: -131.280809 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -540.911001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195725 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.002 local terms energy: -147.854151 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.513953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025040 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.054 local terms energy: -159.757733 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -603.171286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245366 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.002 local terms energy: -158.123182 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.640 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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -597.655774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.936384 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.003 local terms energy: -164.246895 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -580.749836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.749836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929292 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.233073 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -588.798699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.260149 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -172.014 Base-Backbone interact. energy: 1.276 local terms energy: -148.634426 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -50.713 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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -573.772855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889199 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.005 local terms energy: -139.661848 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -569.815763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.815763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.984958 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.157 local terms energy: -145.706753 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -567.769831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.769831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.296187 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.158 local terms energy: -151.143429 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -545.750979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.750979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.908472 (E_RNA) where: Base-Base interactions energy: -391.306 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.001 local terms energy: -154.601370 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -48.032 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: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -535.720547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.720547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.836192 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.020 local terms energy: -133.866814 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -603.173404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.173404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384755 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.002 local terms energy: -164.722305 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -607.830593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210221 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.240 local terms energy: -166.648968 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.640 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: 442 Temperature: 1.000000 Total energy: -599.065579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329443 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.007 local terms energy: -163.702683 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.282 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -592.848234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.848234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954335 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.123 local terms energy: -154.238481 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -583.294226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.609645 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.000 local terms energy: -159.430372 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.735 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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -577.579749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840361 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.002 local terms energy: -145.629194 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.729 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: 442 Temperature: 1.200000 Total energy: -571.300688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.769821 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.138 local terms energy: -143.306736 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -563.496341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044061 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.012 local terms energy: -145.843700 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -562.778735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939490 (E_RNA) where: Base-Base interactions energy: -409.486 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.630 local terms energy: -152.823004 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -46.671 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -542.987951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.126720 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.006 local terms energy: -142.566583 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -605.802676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832338 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.004 local terms energy: -162.935443 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -600.878030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.878030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998055 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.005 local terms energy: -160.347536 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -605.900418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.900418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004120 (E_RNA) where: Base-Base interactions energy: -447.225 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.247 local terms energy: -158.532123 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -595.409674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.820896 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.001 local terms energy: -151.872325 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.499 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -588.049451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452038 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -169.914 Base-Backbone interact. energy: 0.167 local terms energy: -152.060888 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -567.360706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652430 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.001 local terms energy: -150.002618 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -571.998662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.495273 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.001 local terms energy: -155.500298 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.403 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -577.759877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854992 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.022 local terms energy: -157.417589 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -552.900999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231487 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.003 local terms energy: -145.188516 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -49.144 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: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -546.590008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063975 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.003 local terms energy: -145.138084 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -609.008950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.008950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.140380 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -175.705 Base-Backbone interact. energy: -0.002 local terms energy: -163.821608 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.908 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -596.773027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.216990 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.316 local terms energy: -166.998713 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.353224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708888 (E_RNA) where: Base-Base interactions energy: -441.325 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.000 local terms energy: -157.383797 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -48.357 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: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -591.600466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.600466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117340 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.000 local terms energy: -155.435672 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.508 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -579.656375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.656375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782777 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.009 local terms energy: -148.963513 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -568.054356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.559341 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.019 local terms energy: -155.077273 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -574.008144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491444 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.003 local terms energy: -147.014284 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -51.031 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -565.852418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.852418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314100 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.001 local terms energy: -143.910735 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -553.683458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.067537 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.005 local terms energy: -137.804274 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -545.721759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.721759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088783 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.003 local terms energy: -132.239271 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -47.819 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: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -611.286492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.652654 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.001 local terms energy: -167.217028 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -604.309636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.309636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469285 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.001 local terms energy: -165.694020 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -594.211791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.211791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.367151 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.280 local terms energy: -155.765269 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -594.987927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.987927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622144 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.218 local terms energy: -159.782865 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -50.981 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: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -592.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302049 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.001 local terms energy: -152.344010 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -569.883064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.207086 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.001 local terms energy: -141.975375 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.595 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: 445 Temperature: 1.200000 Total energy: -561.430799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.430799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.878632 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.042 local terms energy: -141.130817 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -47.854 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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -556.423196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.155011 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.004 local terms energy: -147.411071 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -548.294424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.294424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584604 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.043 local terms energy: -131.684395 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -46.342 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: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -535.504820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.504820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070461 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.002 local terms energy: -138.370738 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -607.583837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.695223 (E_RNA) where: Base-Base interactions energy: -445.831 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.001 local terms energy: -161.863292 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.384354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879252 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.000 local terms energy: -160.633684 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -49.324 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: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -604.838513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032121 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.253 local terms energy: -161.729649 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.857 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: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -591.605141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048021 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.004 local terms energy: -158.513344 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.726 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: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -587.590507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.006060 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -159.983862 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -52.763 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -571.208379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.443151 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.031 local terms energy: -152.568009 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -561.743576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813807 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.002 local terms energy: -144.478821 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -566.417394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742332 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.013 local terms energy: -154.015269 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -548.196561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102927 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -156.818 Base-Backbone interact. energy: 0.446 local terms energy: -146.567326 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -523.380587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.380587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650202 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.076 local terms energy: -118.952759 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -604.385648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.385648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459659 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.002 local terms energy: -161.012902 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -612.349969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.349969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.672088 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.202872 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -593.947774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160643 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.001 local terms energy: -153.627392 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -594.475113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678071 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.009 local terms energy: -158.793743 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -587.950668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144680 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.027 local terms energy: -157.454115 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -572.319845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.319845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418142 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.007 local terms energy: -139.518379 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -47.811 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -568.684392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.319335 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.083 local terms energy: -147.227845 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -560.229877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712280 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.001 local terms energy: -142.542909 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.482 (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: 447 Temperature: 1.300000 Total energy: -539.742347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.362361 (E_RNA) where: Base-Base interactions energy: -407.243 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.003 local terms energy: -136.164643 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -547.284178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.284178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468653 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.004 local terms energy: -138.002764 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -613.559762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.559762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.691234 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.124 local terms energy: -172.618711 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -599.154698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419705 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.001 local terms energy: -170.282718 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -598.585266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.585266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.760058 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.298 local terms energy: -157.749769 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -595.562725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.562725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.866554 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.003 local terms energy: -155.824524 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -587.425676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.585961 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -168.444 Base-Backbone interact. energy: 2.225 local terms energy: -156.338349 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.561 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: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -577.065675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275265 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -158.631 Base-Backbone interact. energy: 1.186 local terms energy: -158.145085 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -51.552 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: 448 Temperature: 1.200000 Total energy: -569.367373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513315 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.006 local terms energy: -139.407768 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -574.418280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.418280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723381 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -162.927 Base-Backbone interact. energy: 0.094 local terms energy: -157.735321 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -562.707211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172388 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.001 local terms energy: -142.527512 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -536.197337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.197337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.917207 (E_RNA) where: Base-Base interactions energy: -402.336 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.001 local terms energy: -138.465261 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -610.587714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.002520 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.003 local terms energy: -170.611993 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.145 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -606.267620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.267620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.362664 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.002 local terms energy: -166.644203 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -591.123667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318008 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.003 local terms energy: -155.677346 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -589.023219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.059561 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.000 local terms energy: -152.187177 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -581.246244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.828224 (E_RNA) where: Base-Base interactions energy: -416.173 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.075 local terms energy: -165.580075 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -580.485261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910318 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.002 local terms energy: -157.012185 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -563.934365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119513 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.013 local terms energy: -149.227778 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -571.530164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.530164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663008 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.001 local terms energy: -156.106794 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -554.684482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.213617 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -163.094 Base-Backbone interact. energy: 0.860 local terms energy: -136.268034 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -8.976 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -563.135476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.135476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552337 (E_RNA) where: Base-Base interactions energy: -413.140 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.001 local terms energy: -152.589963 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -611.061696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.061696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.386171 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.001 local terms energy: -170.945871 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -49.494 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: 450 Temperature: 0.950000 Total energy: -602.937744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.937744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292273 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.002 local terms energy: -154.475744 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -50.775 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -592.947583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089050 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.044 local terms energy: -156.167675 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -586.569042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.569042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.878347 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.005 local terms energy: -156.662685 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -584.712509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736504 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.007 local terms energy: -154.175371 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -52.471 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: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -576.005959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.005959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.534945 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.000 local terms energy: -148.940693 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.278 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -552.619675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.619675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.007064 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.047 local terms energy: -144.635155 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -567.226609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.447329 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.002 local terms energy: -149.798722 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -51.470 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -549.895917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.895917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520723 (E_RNA) where: Base-Base interactions energy: -405.128 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.028 local terms energy: -145.405315 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -554.145615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682137 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.047 local terms energy: -143.405143 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.064 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -608.285076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.285076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519734 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.001 local terms energy: -167.456433 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.667 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -601.117249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.155858 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.002 local terms energy: -161.713444 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -600.516320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.516320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768805 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.007 local terms energy: -157.578247 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -595.324763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.324763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447443 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.001 local terms energy: -162.781729 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -584.590232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777206 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.007 local terms energy: -140.525384 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -570.373233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645739 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.001 local terms energy: -145.349115 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -551.000786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.615487 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.025 local terms energy: -136.487856 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -45.907 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -567.354206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737394 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.001 local terms energy: -149.188115 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -560.405833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.405833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017615 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.001 local terms energy: -153.386570 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -536.825242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.825242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.256449 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -146.133 Base-Backbone interact. energy: 0.068 local terms energy: -139.079215 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -47.767 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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -610.684848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.684848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.834887 (E_RNA) where: Base-Base interactions energy: -443.647 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.002 local terms energy: -167.975384 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -608.946460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.177119 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.240 local terms energy: -167.421249 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -52.425 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: 452 Temperature: 1.000000 Total energy: -596.773593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374366 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.289 local terms energy: -158.206704 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -50.211 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -592.155930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.398954 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.042 local terms energy: -163.516643 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.180 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -580.092037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.092037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.311184 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.003 local terms energy: -146.241019 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -572.288112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.783892 (E_RNA) where: Base-Base interactions energy: -434.035 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.001 local terms energy: -138.747773 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.878 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: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -568.579298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.579298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.154283 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.123 local terms energy: -143.815934 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.713 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -541.248824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.248824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.689966 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.039 local terms energy: -140.487245 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -558.512574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.094178 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.124 local terms energy: -143.766546 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -48.310 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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -549.349249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605062 (E_RNA) where: Base-Base interactions energy: -419.278 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.006 local terms energy: -130.321020 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -10.059 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -612.574212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.574212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.704393 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -175.949 Base-Backbone interact. energy: -0.005 local terms energy: -170.034943 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -604.363285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611259 (E_RNA) where: Base-Base interactions energy: -446.875 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.000 local terms energy: -157.735373 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -590.836350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.836350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.987960 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.003 local terms energy: -153.739246 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -50.008 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: 453 Temperature: 1.050000 Total energy: -584.618450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673070 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.044 local terms energy: -158.331290 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -592.160988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319361 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.003 local terms energy: -161.213448 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -568.361983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493921 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.005 local terms energy: -143.921887 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -564.448475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.448475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101142 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.080 local terms energy: -136.944432 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -47.135 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: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -569.000430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.000430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237947 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.006 local terms energy: -155.203326 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -48.335 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: 453 Temperature: 1.300000 Total energy: -540.390155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715249 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.002 local terms energy: -137.230007 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -541.448458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.448458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.925814 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.012 local terms energy: -143.289722 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -47.024 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: 454 Temperature: 0.900000 Total energy: -608.820224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.820224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144618 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.281 local terms energy: -167.997201 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -50.674 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: 454 Temperature: 0.950000 Total energy: -602.859256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.859256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365962 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.163 local terms energy: -164.498515 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -585.326802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.706666 (E_RNA) where: Base-Base interactions energy: -430.448 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.001 local terms energy: -155.257796 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.121 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -591.807864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.807864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137514 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.003 local terms energy: -161.245844 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -577.520845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.520845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814606 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.008 local terms energy: -144.703585 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -591.712804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.712804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918849 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.000 local terms energy: -159.957498 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -566.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.983775 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.001 local terms energy: -144.777588 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.707 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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -564.246124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.246124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.495455 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.002 local terms energy: -149.122833 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -50.235 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -534.023409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.023409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.519858 (E_RNA) where: Base-Base interactions energy: -397.597 where: short stacking energy: -150.290 Base-Backbone interact. energy: 0.188 local terms energy: -139.060102 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -546.943018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.943018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658871 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.013 local terms energy: -142.383689 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -612.841221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.841221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.936627 (E_RNA) where: Base-Base interactions energy: -445.580 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.054 local terms energy: -167.340716 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -593.519363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.519363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.756795 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.000 local terms energy: -161.878190 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -603.173194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.173194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448409 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.167 local terms energy: -169.732372 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -593.065111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287716 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.000 local terms energy: -157.182316 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -48.600 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -581.809593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.264868 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.005 local terms energy: -155.002368 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -574.091760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283216 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.001 local terms energy: -160.254637 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.708 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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -574.332345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719101 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.001 local terms energy: -147.400536 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -566.552109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718161 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.000 local terms energy: -145.378517 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -47.995 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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -548.014002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214767 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.411 local terms energy: -145.348373 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -550.566347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.566347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223161 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.006 local terms energy: -144.195115 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -615.126182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.126182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.229897 (E_RNA) where: Base-Base interactions energy: -446.062 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -169.166748 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -594.209278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.209278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.356213 (E_RNA) where: Base-Base interactions energy: -442.498 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.004 local terms energy: -151.854460 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -52.269 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: 456 Temperature: 1.000000 Total energy: -599.663415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107371 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.001 local terms energy: -160.484633 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -583.692354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.692354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944893 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.005 local terms energy: -160.372173 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.200 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: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -584.773475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117298 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.160 local terms energy: -158.386248 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.794 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: 456 Temperature: 1.150000 Total energy: -572.697037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.697037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.133792 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.011 local terms energy: -154.586093 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -566.017233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.017233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.252810 (E_RNA) where: Base-Base interactions energy: -422.359 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.001 local terms energy: -144.052570 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -566.233094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634359 (E_RNA) where: Base-Base interactions energy: -416.866 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.000 local terms energy: -149.767687 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -560.988624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.988624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477304 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.002 local terms energy: -145.623633 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -534.435137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.435137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797702 (E_RNA) where: Base-Base interactions energy: -392.739 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.044 local terms energy: -142.025275 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -611.622432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.975632 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.001 local terms energy: -171.798516 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -602.470631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611677 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.002 local terms energy: -163.729165 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -601.150500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284484 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.181 local terms energy: -158.117111 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -590.140042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304420 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.002 local terms energy: -150.602860 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.129 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -589.263668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.263668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287501 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.019 local terms energy: -166.542336 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.445 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -580.334950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.334950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469569 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.006 local terms energy: -161.551008 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -576.206497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.374822 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.174 local terms energy: -148.243301 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.466 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -571.362136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.625920 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.004 local terms energy: -150.014331 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -50.592 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -558.531207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.531207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.987057 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.002 local terms energy: -142.565030 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -48.314 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: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -535.200955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.200955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.840954 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.585 local terms energy: -133.501513 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -615.195525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.195525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.280414 (E_RNA) where: Base-Base interactions energy: -447.487 where: short stacking energy: -176.665 Base-Backbone interact. energy: -0.000 local terms energy: -167.793401 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -51.813 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: 458 Temperature: 0.950000 Total energy: -606.487483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.664378 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.001 local terms energy: -158.946404 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -589.812004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.812004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.930725 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.000 local terms energy: -157.286937 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -591.664447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.664447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692120 (E_RNA) where: Base-Base interactions energy: -442.135 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.001 local terms energy: -150.079581 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -580.871120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.871120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250596 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.002 local terms energy: -147.665669 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -49.951 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.565252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.565252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914831 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.001 local terms energy: -157.997636 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -566.404581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.404581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856045 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.024 local terms energy: -146.802004 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -550.431842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.431842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.166434 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.001 local terms energy: -143.785102 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -551.222173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.222173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529577 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.001 local terms energy: -147.537188 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.823 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -531.219144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.219144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.642361 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.286 local terms energy: -136.491810 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.423 (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: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -607.648817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.648817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772169 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.002 local terms energy: -164.879659 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -607.940388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.940388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.004181 (E_RNA) where: Base-Base interactions energy: -445.763 where: short stacking energy: -174.514 Base-Backbone interact. energy: -0.001 local terms energy: -162.239649 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -590.591200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.591200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652887 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.024 local terms energy: -159.487217 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.403 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: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -582.819898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.278938 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.001 local terms energy: -149.495067 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -580.579569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881993 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.004 local terms energy: -167.043178 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -574.365890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564397 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.001 local terms energy: -151.953099 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -567.775155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.775155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.964361 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.003 local terms energy: -146.326641 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -555.516658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.516658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833560 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.042 local terms energy: -145.068146 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -49.107 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: 459 Temperature: 1.300000 Total energy: -542.860070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.237327 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.001 local terms energy: -135.743774 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -551.572408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.572408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663491 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.134 local terms energy: -140.710828 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -48.670 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -617.992981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.992981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.166917 (E_RNA) where: Base-Base interactions energy: -450.764 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.008 local terms energy: -167.394806 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -51.532 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -600.710285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856890 (E_RNA) where: Base-Base interactions energy: -445.368 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.002 local terms energy: -155.486448 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.938 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -592.247387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.386552 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.015 local terms energy: -149.893982 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -594.261177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544848 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.164 local terms energy: -163.212309 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -582.893489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129911 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.001 local terms energy: -158.774539 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -578.864430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100655 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.002 local terms energy: -144.387785 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -569.992212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.992212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356823 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.072 local terms energy: -148.202178 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -561.296240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.295507 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.004 local terms energy: -133.814988 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.877 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -554.146447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.146447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.271092 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.615 local terms energy: -139.819931 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -537.896824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.401604 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.062 local terms energy: -125.763495 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -611.536826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.157396 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -177.244 Base-Backbone interact. energy: -0.000 local terms energy: -169.204239 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -604.038407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.038407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.365189 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.009 local terms energy: -163.511909 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -594.002144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078765 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.000 local terms energy: -157.673758 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -582.142469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.142469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462863 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.002 local terms energy: -161.337366 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -50.549 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: 461 Temperature: 1.100000 Total energy: -584.810523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308916 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.000 local terms energy: -159.395529 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -578.226741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329754 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.001 local terms energy: -153.380185 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.878 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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -577.924641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378134 (E_RNA) where: Base-Base interactions energy: -426.191 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.001 local terms energy: -155.873641 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -556.196191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.196191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465452 (E_RNA) where: Base-Base interactions energy: -418.843 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.011 local terms energy: -137.615119 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -559.568128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985787 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.041 local terms energy: -138.413409 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -519.176048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.176048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.028350 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.021 local terms energy: -131.088245 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.720012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.981740 (E_RNA) where: Base-Base interactions energy: -440.283 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.282 local terms energy: -166.417001 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -599.257145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.483953 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -175.382 Base-Backbone interact. energy: -0.007 local terms energy: -152.927370 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -51.023 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -596.804839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101349 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.005 local terms energy: -166.451917 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.489 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -586.077421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.383349 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.001 local terms energy: -161.799505 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -592.008759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025868 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.001 local terms energy: -160.516724 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -566.925951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.233043 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.010 local terms energy: -149.200606 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -576.130006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474441 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.003 local terms energy: -152.313152 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -568.960852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299512 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.010 local terms energy: -156.638372 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -563.122590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.342050 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.004 local terms energy: -142.254669 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -540.653563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022107 (E_RNA) where: Base-Base interactions energy: -396.684 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.028 local terms energy: -144.309773 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -601.370320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.370320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578375 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.001 local terms energy: -163.827045 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.961 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -594.955954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.955954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268531 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.157 local terms energy: -157.868780 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -594.466040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617004 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.010 local terms energy: -162.766758 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -589.865974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.716063 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.123 local terms energy: -162.643220 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -574.587514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210478 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.002 local terms energy: -148.972317 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -587.964030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160997 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.002 local terms energy: -157.286912 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -549.744271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.744271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.252032 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.002 local terms energy: -145.440401 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -564.920631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063132 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.001 local terms energy: -143.732761 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -560.451644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783174 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.000 local terms energy: -145.092320 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -52.240 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -557.477157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.477157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.162219 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.166 local terms energy: -139.300833 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -607.587275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.587275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.692297 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.000 local terms energy: -168.958528 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -603.386970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.386970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.445759 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.001 local terms energy: -166.398422 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -593.256317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.256317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.453166 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.174 local terms energy: -167.474846 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.326 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -583.724240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836107 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.002 local terms energy: -147.834655 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.552 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -583.736927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.034634 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.014 local terms energy: -152.713470 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -47.949 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: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -571.449237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.449237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652139 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.005 local terms energy: -156.384970 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -574.010429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.010429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270144 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.283 local terms energy: -146.684306 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -540.840322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.840322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.074838 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.254 local terms energy: -134.164118 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -557.439298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.439298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171627 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.001 local terms energy: -138.029801 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -564.538624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.538624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316208 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.290 local terms energy: -137.923311 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -606.188288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.377215 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.002 local terms energy: -168.830734 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -600.462435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898316 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.042 local terms energy: -163.925294 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.343 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -600.691890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.691890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908886 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.000 local terms energy: -162.031597 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.851 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -586.539126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544133 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.014 local terms energy: -157.505939 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 1.005 (S_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: 465 Temperature: 1.100000 Total energy: -590.083064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219568 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.240 local terms energy: -152.260772 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -587.993511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.993511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102924 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.002 local terms energy: -157.495410 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -51.563 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -566.519220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.519220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.631209 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.290 local terms energy: -147.996923 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -555.148775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.360180 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.001 local terms energy: -137.248229 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -549.181892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.353092 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.006 local terms energy: -139.073203 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -552.566311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.566311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.928686 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.242 local terms energy: -142.619068 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.123 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.500183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890690 (E_RNA) where: Base-Base interactions energy: -444.840 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.001 local terms energy: -164.049391 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -600.347014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.548924 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.001 local terms energy: -160.116228 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.488 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -593.487319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.487319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808861 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.001 local terms energy: -161.629367 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.987 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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -589.703456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943927 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.001 local terms energy: -157.300862 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.554 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: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -572.295730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.295730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998048 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.061 local terms energy: -155.528562 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -576.500974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.500974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813684 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.000 local terms energy: -162.765723 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -567.417507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.417507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.583623 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.001 local terms energy: -148.778860 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -570.113367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.113367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.920538 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.124 local terms energy: -155.802776 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -554.097041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.097041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.764749 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.002 local terms energy: -144.264759 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -549.183709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.673616 (E_RNA) where: Base-Base interactions energy: -408.899 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.029 local terms energy: -140.745557 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -47.158 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -601.894029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.894029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070212 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.001 local terms energy: -166.704784 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.532 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -597.523910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572286 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.003 local terms energy: -164.093669 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.939 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: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -592.430386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.477946 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.003 local terms energy: -158.092930 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -586.057733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228844 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -167.884 Base-Backbone interact. energy: 2.130 local terms energy: -153.135642 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -51.223 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: 467 Temperature: 1.100000 Total energy: -584.063535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204803 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.001 local terms energy: -153.891770 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -571.562978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706712 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.710 local terms energy: -145.693098 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -46.383 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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -558.977367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.553265 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.001 local terms energy: -134.506869 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -48.280 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: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -550.374349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.374349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.597143 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.017 local terms energy: -136.311598 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -530.368821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.368821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.676299 (E_RNA) where: Base-Base interactions energy: -406.985 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.011 local terms energy: -124.507194 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -525.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.289646 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.124 local terms energy: -121.826861 where: bonds (distance) C4'-P energy: -9.224 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -602.978960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.978960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.042010 (E_RNA) where: Base-Base interactions energy: -448.938 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.001 local terms energy: -154.861355 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -604.695253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.695253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.827420 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.001 local terms energy: -166.068308 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -590.837612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951068 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.001 local terms energy: -161.737242 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.290 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -599.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440171 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.001 local terms energy: -163.280166 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -585.423054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705063 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -156.488388 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -572.399868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945988 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.240 local terms energy: -156.061097 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -548.682298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.356582 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.094 local terms energy: -147.446809 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -559.367682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.553370 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.534 local terms energy: -144.362265 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -544.928127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.928127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.472617 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.201 local terms energy: -149.096182 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -527.225572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229913 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.000 local terms energy: -141.305962 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -600.270738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.270738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812600 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.122 local terms energy: -167.240063 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.677 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: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -594.529742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.529742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870476 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.016 local terms energy: -158.208991 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -600.282295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453705 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.001 local terms energy: -155.250292 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -51.959 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -588.253848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529731 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.001 local terms energy: -155.130470 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -578.420067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.600967 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.007 local terms energy: -145.416470 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.595 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -560.062080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506397 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.016 local terms energy: -139.751734 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -558.160377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.160377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378063 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.241 local terms energy: -149.591576 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.721 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: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -553.437849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.883474 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.683 local terms energy: -137.232011 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -49.439 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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -558.006122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.569448 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.002 local terms energy: -145.505712 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.921 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -545.210535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.210535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.741352 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -151.215 Base-Backbone interact. energy: 1.536 local terms energy: -141.895256 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -604.870660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010140 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.001 local terms energy: -163.771912 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -602.394342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.394342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626977 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.001 local terms energy: -166.472823 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -51.003 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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -597.866725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.866725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.172067 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.001 local terms energy: -158.896497 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -591.217752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464841 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.005 local terms energy: -158.340146 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -51.751 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: 470 Temperature: 1.100000 Total energy: -585.098601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.607791 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.009 local terms energy: -152.184183 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.081 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -573.679568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.679568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455000 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.000 local terms energy: -139.397781 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -549.270997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515153 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.004 local terms energy: -139.256541 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -45.923 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: 470 Temperature: 1.250000 Total energy: -565.111856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176586 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.361 local terms energy: -147.822949 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -551.873791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.067158 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.003 local terms energy: -141.444795 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -549.158569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429580 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.001 local terms energy: -141.447797 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -621.141736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.141736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.312491 (E_RNA) where: Base-Base interactions energy: -450.969 where: short stacking energy: -179.747 Base-Backbone interact. energy: -0.000 local terms energy: -170.343287 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -52.723 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: 471 Temperature: 0.950000 Total energy: -602.737875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011750 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.001 local terms energy: -166.906936 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -593.918628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005396 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.001 local terms energy: -159.318488 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.191 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -575.783221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119426 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.001 local terms energy: -149.849119 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -593.654572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873304 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.002 local terms energy: -161.658545 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -573.821050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.821050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903475 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.001 local terms energy: -140.090786 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -581.423827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.865342 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -157.362702 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -547.471359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.471359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063315 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.054 local terms energy: -130.065613 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -43.563 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: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -544.292154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.292154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.965149 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -145.000 Base-Backbone interact. energy: -0.124 local terms energy: -149.512947 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -542.822870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.822870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.120577 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.297 local terms energy: -140.224527 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.442 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -623.668360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.668360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.952040 (E_RNA) where: Base-Base interactions energy: -450.478 where: short stacking energy: -178.533 Base-Backbone interact. energy: -0.000 local terms energy: -173.474002 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -607.162203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254894 (E_RNA) where: Base-Base interactions energy: -442.393 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.000 local terms energy: -165.403399 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -579.525576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.686481 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.002 local terms energy: -157.121340 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -574.267991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466538 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.003 local terms energy: -155.987118 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -585.951432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.951432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316332 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.001 local terms energy: -163.890476 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.608 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: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -555.706368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.924215 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.186 local terms energy: -145.384418 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -574.510343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.510343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.939116 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.005 local terms energy: -149.834967 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -566.574185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.574185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366503 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.318 local terms energy: -147.829259 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -543.502799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.864669 (E_RNA) where: Base-Base interactions energy: -394.214 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.007 local terms energy: -149.644180 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.302 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -562.642279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.796346 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.124 local terms energy: -138.031408 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -609.295743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.295743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.505512 (E_RNA) where: Base-Base interactions energy: -452.854 where: short stacking energy: -179.173 Base-Backbone interact. energy: -0.001 local terms energy: -158.154255 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -598.685816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903334 (E_RNA) where: Base-Base interactions energy: -435.369 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.008 local terms energy: -163.525955 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -580.122800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487116 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.004 local terms energy: -140.056419 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -591.567228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401170 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.606600 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.777 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -584.076167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628121 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.001 local terms energy: -155.646997 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -47.847 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -580.667391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.667391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.396380 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.005 local terms energy: -161.004594 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.919 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -562.769691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.769691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.130436 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.255 local terms energy: -136.897539 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -557.583290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.583290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.942857 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.003 local terms energy: -134.249989 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.222 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: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -551.536214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.536214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101576 (E_RNA) where: Base-Base interactions energy: -410.804 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.010 local terms energy: -141.287247 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -45.505 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: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -557.721489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793562 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.001 local terms energy: -141.104522 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.892 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -599.462452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709302 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.167 local terms energy: -162.353803 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -603.393339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.393339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.419302 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.003 local terms energy: -163.321842 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -595.905830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037474 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.003 local terms energy: -154.995130 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.565 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -580.249464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689795 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.004 local terms energy: -152.417700 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -585.588940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200360 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.003 local terms energy: -156.318759 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.973 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: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -565.406546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.406546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.825821 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.124 local terms energy: -151.365058 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -548.762613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.163659 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.007 local terms energy: -149.462203 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.418 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: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -548.468062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.232101 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.326 local terms energy: -140.871822 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -554.913393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.151101 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.009 local terms energy: -148.859121 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -45.636 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -544.800668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.800668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381122 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.138 local terms energy: -140.600349 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.580 (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: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -605.096940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.096940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.424907 (E_RNA) where: Base-Base interactions energy: -445.217 where: short stacking energy: -176.005 Base-Backbone interact. energy: -0.001 local terms energy: -161.354549 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -600.360390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.577066 (E_RNA) where: Base-Base interactions energy: -438.352 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.002 local terms energy: -162.517779 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -597.183218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.297161 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.002 local terms energy: -161.328606 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -591.127101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573900 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.001 local terms energy: -161.712097 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -574.147300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.652504 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.016 local terms energy: -155.031024 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -47.494 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -573.288812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579531 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.213 local terms energy: -148.346815 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -49.590 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: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -537.099588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.099588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.414778 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -146.263 Base-Backbone interact. energy: -1.057 local terms energy: -140.733208 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -567.466974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094257 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -151.223730 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -555.373145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.373145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.348073 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.576 local terms energy: -138.712079 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -557.813130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.208149 (E_RNA) where: Base-Base interactions energy: -418.377 where: short stacking energy: -157.975 Base-Backbone interact. energy: 0.524 local terms energy: -141.120041 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -603.515951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.580263 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.002 local terms energy: -164.613489 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -611.556205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.987638 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.001 local terms energy: -163.932143 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -589.639045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.639045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652344 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.000 local terms energy: -161.803649 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -588.678996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.678996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.958515 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.003 local terms energy: -166.526995 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.221 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: 476 Temperature: 1.100000 Total energy: -573.584296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254663 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.005 local terms energy: -158.926057 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.670 (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: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -567.715016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006387 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.167 local terms energy: -141.907899 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.617 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -555.199024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375657 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.007 local terms energy: -143.073115 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -45.707 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: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -525.868299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.868299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.687735 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -149.249 Base-Backbone interact. energy: 1.218 local terms energy: -130.486204 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -545.527478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.100723 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.595 local terms energy: -137.714941 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -547.031529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231827 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.002 local terms energy: -145.868004 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -606.554096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830324 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.001 local terms energy: -164.529889 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.345 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -599.626290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753387 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -176.139 Base-Backbone interact. energy: -0.001 local terms energy: -154.463171 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -600.366589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.366589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770579 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.001 local terms energy: -158.676357 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -584.093365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642449 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.001 local terms energy: -155.961854 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -575.962852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057362 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.001 local terms energy: -140.930677 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -51.886 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: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -566.146717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407798 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.001 local terms energy: -140.182569 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -553.505268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721721 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.014 local terms energy: -140.985517 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -557.107358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312515 (E_RNA) where: Base-Base interactions energy: -409.897 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.125 local terms energy: -147.290390 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -523.992584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.992584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.595199 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -145.946 Base-Backbone interact. energy: 0.091 local terms energy: -143.298886 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -567.443674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.443674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744928 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.211 local terms energy: -146.424609 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -48.509 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -610.572242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.572242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.610818 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.002 local terms energy: -174.928519 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -602.341358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.341358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093690 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.000 local terms energy: -163.255316 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -598.559127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685128 (E_RNA) where: Base-Base interactions energy: -441.648 where: short stacking energy: -176.158 Base-Backbone interact. energy: -0.001 local terms energy: -157.036715 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -593.697253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.697253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934549 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -174.931 Base-Backbone interact. energy: -0.044 local terms energy: -158.605973 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -582.784441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.784441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956126 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.002 local terms energy: -156.810464 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.451 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: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -579.614689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949601 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.006 local terms energy: -152.553514 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.935 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -558.113015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.113015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579835 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.591 local terms energy: -146.690563 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.615 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -559.043000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.043000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.446284 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.333 local terms energy: -152.895162 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.666 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: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -552.954338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.954338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303545 (E_RNA) where: Base-Base interactions energy: -410.167 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.004 local terms energy: -143.131894 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -518.159950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.159950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.059182 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -139.174 Base-Backbone interact. energy: -0.791 local terms energy: -131.397036 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -609.416921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.416921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627411 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.239 local terms energy: -167.147851 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -601.864368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.864368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987353 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.003 local terms energy: -164.897739 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -596.529611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.529611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693302 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.292 local terms energy: -161.068297 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -589.377312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.936691 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.001 local terms energy: -158.940764 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -590.835897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.069380 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.280 local terms energy: -150.866793 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -583.182579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.270036 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.002 local terms energy: -155.376526 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -574.517196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.122457 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.003 local terms energy: -148.858484 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -47.876 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -557.328486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.595592 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.012 local terms energy: -144.184827 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -47.066 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -557.680175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.680175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062559 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.011 local terms energy: -137.179445 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -523.626417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.626417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.174806 (E_RNA) where: Base-Base interactions energy: -389.331 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.076 local terms energy: -134.768103 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -613.833205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.833205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.938912 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.577 local terms energy: -169.122454 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -598.385631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782361 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.002 local terms energy: -164.467314 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -598.748937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.872590 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.004 local terms energy: -162.111148 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -52.085 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: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -581.835451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.835451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.184348 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.011 local terms energy: -157.021367 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -50.026 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -585.117747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476418 (E_RNA) where: Base-Base interactions energy: -430.111 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.001 local terms energy: -155.364376 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -572.587330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.905345 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.003 local terms energy: -152.805886 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -570.578989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.873575 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.001 local terms energy: -147.320352 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -559.273759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.273759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.571445 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.173 local terms energy: -135.908882 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -513.175669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.202761 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.023 local terms energy: -136.445915 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -544.113504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.113504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705440 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.009 local terms energy: -128.796070 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -601.216152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625504 (E_RNA) where: Base-Base interactions energy: -446.168 where: short stacking energy: -176.464 Base-Backbone interact. energy: -0.001 local terms energy: -155.571722 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -604.273756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455531 (E_RNA) where: Base-Base interactions energy: -444.815 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.240 local terms energy: -159.400555 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -592.951928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270245 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.215 local terms energy: -161.570520 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -597.615682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.615682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.747574 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.002 local terms energy: -158.447555 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.305 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -587.093503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592475 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.030 local terms energy: -150.122090 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -50.250 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: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -574.987644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.987644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374275 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.018 local terms energy: -150.243489 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.035 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: 481 Temperature: 1.200000 Total energy: -569.946045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403243 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.004 local terms energy: -150.744140 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.370 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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -556.430770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.430770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.727778 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.001 local terms energy: -145.538589 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -537.111425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.111425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.371260 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.052 local terms energy: -131.416181 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 2.260 (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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -557.568584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.568584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838097 (E_RNA) where: Base-Base interactions energy: -410.861 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.219 local terms energy: -146.758772 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -608.180115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.180115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.228043 (E_RNA) where: Base-Base interactions energy: -448.662 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.575 local terms energy: -158.991345 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -611.524931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.524931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617631 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.016 local terms energy: -166.924140 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -597.735815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.735815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.963973 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.007 local terms energy: -160.681672 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -590.558903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665878 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.009 local terms energy: -165.824717 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.079 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -572.390392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602696 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.006 local terms energy: -153.345621 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -582.543995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866737 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.001 local terms energy: -153.772377 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -573.262952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529219 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.007 local terms energy: -150.661789 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -563.321431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942294 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.001 local terms energy: -150.723939 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -553.244439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.244439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.667684 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.749 local terms energy: -140.178211 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -503.671364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.671364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.368507 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.017 local terms energy: -121.608105 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -605.684822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.741486 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.001 local terms energy: -170.287994 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -597.337173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.494941 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.003 local terms energy: -160.725568 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -49.405 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -590.372685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.372685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020035 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.212 local terms energy: -159.639377 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.169 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -592.635574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.635574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930222 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.017 local terms energy: -156.540186 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -580.851434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.851434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325324 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.001 local terms energy: -154.972056 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -580.086933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349665 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.001 local terms energy: -151.325551 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.593 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -574.336406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557739 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.001 local terms energy: -150.637587 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -577.074329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355049 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.280 local terms energy: -145.401586 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -544.144499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527557 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.010 local terms energy: -128.866794 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -508.445172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.445172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.722402 (E_RNA) where: Base-Base interactions energy: -377.868 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.012 local terms energy: -131.050789 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -608.836214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.836214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.979840 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.001 local terms energy: -161.089188 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.289 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: 484 Temperature: 0.950000 Total energy: -601.776297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.776297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988896 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.240 local terms energy: -162.421436 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -597.345524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414183 (E_RNA) where: Base-Base interactions energy: -443.809 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.002 local terms energy: -153.602996 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.953 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -589.088511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.088511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.190070 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.290 local terms energy: -157.020953 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -579.133121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663994 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.628 local terms energy: -153.526402 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -565.104961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.342570 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -160.782 Base-Backbone interact. energy: 0.973 local terms energy: -145.062859 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -572.653276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183538 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -163.792 Base-Backbone interact. energy: 0.580 local terms energy: -150.371945 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -557.360710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.360710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513769 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.008 local terms energy: -143.845125 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.765 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: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -529.234846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.234846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.743064 (E_RNA) where: Base-Base interactions energy: -400.234 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.700 local terms energy: -128.808720 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -43.025 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: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -551.365883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.365883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725013 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.005 local terms energy: -150.598766 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -601.195473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.195473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581403 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.002 local terms energy: -163.446354 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -598.708938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886268 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.004 local terms energy: -159.219000 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -598.643206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.643206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.822015 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.620 local terms energy: -169.104988 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.170 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -594.856202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.412995 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.004 local terms energy: -158.576131 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -588.057042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235857 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.631 local terms energy: -151.785904 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -578.752236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032449 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.001 local terms energy: -152.763161 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -547.693766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.693766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.332890 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.003 local terms energy: -145.800058 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -46.146 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: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -574.634813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062862 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.158 local terms energy: -157.056353 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -520.109893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.109893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.711883 (E_RNA) where: Base-Base interactions energy: -384.964 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.009 local terms energy: -137.739269 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -538.854924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.854924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.465729 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.000 local terms energy: -139.546897 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -600.207909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.207909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411460 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.000 local terms energy: -164.546706 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -593.293239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507538 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.002 local terms energy: -158.717566 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.583 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -601.334481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.334481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638355 (E_RNA) where: Base-Base interactions energy: -436.349 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.156 local terms energy: -165.133339 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -51.629 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: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -597.630344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657153 (E_RNA) where: Base-Base interactions energy: -440.926 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.001 local terms energy: -158.298585 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.027 (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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -592.259974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.259974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417933 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.000 local terms energy: -164.326025 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.755 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: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -583.259014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626214 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.172 local terms energy: -155.073509 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -48.755 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: 486 Temperature: 1.200000 Total energy: -571.404905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.912132 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.047 local terms energy: -149.177968 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -48.203 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: 486 Temperature: 1.250000 Total energy: -534.806142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.223977 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.016 local terms energy: -121.774858 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -557.671738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.477699 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.006 local terms energy: -144.314479 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -516.946180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.946180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.131913 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -144.825 Base-Backbone interact. energy: -0.119 local terms energy: -126.224482 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -607.155301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.155301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320906 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.029 local terms energy: -164.377610 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.395 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -606.947848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.947848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.297448 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.000 local terms energy: -168.501296 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.196 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: 487 Temperature: 1.000000 Total energy: -584.986480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.357075 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.184 local terms energy: -154.379561 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -590.501989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955786 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.041 local terms energy: -160.267707 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -582.227895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283440 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.006 local terms energy: -156.498980 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -569.676746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.676746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.029506 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.010 local terms energy: -147.762033 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.723 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: 487 Temperature: 1.200000 Total energy: -577.742751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.742751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300245 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.007 local terms energy: -155.381455 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -52.245 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: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -569.658828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.658828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152889 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.001 local terms energy: -165.785722 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -537.034782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.034782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206374 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.002 local terms energy: -139.503609 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -45.393 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: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -528.334343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.334343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.709179 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.293 local terms energy: -136.906514 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -46.207 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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -619.030341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.030341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.093115 (E_RNA) where: Base-Base interactions energy: -449.583 where: short stacking energy: -180.193 Base-Backbone interact. energy: -0.002 local terms energy: -169.507398 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -54.428 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -600.034992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.034992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257112 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.009 local terms energy: -161.257218 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -598.208691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396060 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.001 local terms energy: -163.376274 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -580.903836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041725 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.001 local terms energy: -152.651807 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.746 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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -576.880761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.880761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921677 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.042 local terms energy: -138.312415 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.294 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: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -573.457640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.457640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526950 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.000 local terms energy: -147.034276 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.719 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: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -567.392364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.392364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725445 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.003 local terms energy: -142.170476 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -581.283274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541194 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.003 local terms energy: -152.455739 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -49.042 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: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -512.508287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.508287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.789701 (E_RNA) where: Base-Base interactions energy: -394.053 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.051 local terms energy: -118.685511 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -39.381 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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -530.086607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.086607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.508443 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.005 local terms energy: -130.683949 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -611.240549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.240549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512536 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.005 local terms energy: -164.292392 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -597.195410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305728 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.000 local terms energy: -165.730222 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -601.306025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389316 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.002 local terms energy: -167.381373 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -581.107096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424474 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.003 local terms energy: -147.465899 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -51.090 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -574.178978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908889 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.002 local terms energy: -154.400101 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -45.766 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -579.075764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512197 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.057 local terms energy: -148.360611 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -564.634079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.303600 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.006 local terms energy: -139.612094 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -568.829998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093970 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.001 local terms energy: -151.939016 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.078 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: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -514.181275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.181275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627966 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.010 local terms energy: -132.194554 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -547.558300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.558300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715672 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.024 local terms energy: -144.602899 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.579 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: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -609.595972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.025975 (E_RNA) where: Base-Base interactions energy: -439.651 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.007 local terms energy: -170.368491 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -53.015 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -599.359316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408185 (E_RNA) where: Base-Base interactions energy: -441.901 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.042 local terms energy: -157.465140 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.010 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: 490 Temperature: 1.000000 Total energy: -589.279069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787001 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.000 local terms energy: -157.017995 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.947 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: 490 Temperature: 1.050000 Total energy: -593.300761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.465918 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.003 local terms energy: -168.691815 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -586.212298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.629888 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.002 local terms energy: -163.264631 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -559.795015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056192 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.002 local terms energy: -143.507401 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.326 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: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -578.893522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.893522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311661 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.052 local terms energy: -158.739771 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.169 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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -568.739738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110355 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.002 local terms energy: -151.518278 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -552.895731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604745 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.047 local terms energy: -154.261107 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -502.142648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.142648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.586015 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.511 local terms energy: -105.103904 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -609.101648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.245749 (E_RNA) where: Base-Base interactions energy: -447.915 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.002 local terms energy: -161.449858 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -600.911582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.911582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929908 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.588 local terms energy: -164.502162 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -607.072061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.072061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.580513 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.002 local terms energy: -166.157929 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.107 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: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -587.604472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892731 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -159.111 Base-Backbone interact. energy: 0.432 local terms energy: -165.984659 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -592.031605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.126352 (E_RNA) where: Base-Base interactions energy: -439.549 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.003 local terms energy: -152.733668 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -577.933327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.933327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.319589 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.001 local terms energy: -155.208601 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.899 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: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -562.447949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.447949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.783869 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -162.592 Base-Backbone interact. energy: 0.087 local terms energy: -143.507798 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -555.444553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.444553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712894 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.023 local terms energy: -139.149236 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -559.642204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083764 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.001 local terms energy: -136.447886 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -50.009 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: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -502.486786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.486786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.837840 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.045 local terms energy: -133.797040 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -40.231 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: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -613.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.763625 (E_RNA) where: Base-Base interactions energy: -450.780 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.000 local terms energy: -162.983724 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -608.092603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.092603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.470442 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.001 local terms energy: -165.710273 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -586.894718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013465 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -162.868 Base-Backbone interact. energy: 0.408 local terms energy: -156.675976 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -601.563851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877581 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.004 local terms energy: -161.086629 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.640 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: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -585.745612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.807186 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -164.055 Base-Backbone interact. energy: 0.480 local terms energy: -161.224184 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -579.436333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.436333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865311 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -161.024 Base-Backbone interact. energy: 0.406 local terms energy: -157.151305 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.595 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: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -561.560065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851282 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.193 local terms energy: -141.856331 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -567.645768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199437 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.003 local terms energy: -151.806528 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -557.850052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689627 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.002 local terms energy: -143.517783 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -48.318 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -514.960523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.960523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983150 (E_RNA) where: Base-Base interactions energy: -376.702 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.506 local terms energy: -138.774320 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 1.023 (S_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: 493 Temperature: 0.900000 Total energy: -615.078081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.078081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142345 (E_RNA) where: Base-Base interactions energy: -452.763 where: short stacking energy: -176.449 Base-Backbone interact. energy: -0.000 local terms energy: -162.379302 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -601.708356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.708356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867735 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.015 local terms energy: -161.344905 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -600.916537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.916537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223714 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.001 local terms energy: -166.369489 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.221 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: 493 Temperature: 1.050000 Total energy: -593.339311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.339311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454282 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.157 local terms energy: -155.899299 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -590.308663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.308663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928303 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.001 local terms energy: -154.863019 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -565.711622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.711622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.041662 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.007 local terms energy: -151.390059 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -570.638434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.638434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.761618 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.017 local terms energy: -154.062180 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -560.959430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.043824 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.014 local terms energy: -140.692510 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -540.392497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.392497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.826008 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.002 local terms energy: -140.403524 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -46.792 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: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -530.524171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.524171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.959727 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.139 local terms energy: -139.413131 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -39.994 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: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -613.174825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.174825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.451402 (E_RNA) where: Base-Base interactions energy: -442.590 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.042 local terms energy: -170.820230 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -606.863787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.863787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.013865 (E_RNA) where: Base-Base interactions energy: -448.335 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.004 local terms energy: -158.674500 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.279 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: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -598.913890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.119572 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.001 local terms energy: -163.888502 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -52.224 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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -581.546977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.546977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908767 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.002 local terms energy: -151.404527 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -595.414294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.414294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628292 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.316020 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.382 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: 494 Temperature: 1.150000 Total energy: -568.593623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252126 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.022 local terms energy: -147.012396 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -558.096324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.145968 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.002 local terms energy: -133.585195 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -553.535313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.872817 (E_RNA) where: Base-Base interactions energy: -413.060 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.010 local terms energy: -140.802576 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -566.106552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350671 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.240 local terms energy: -144.145069 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -521.864153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.864153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.083625 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -135.273 Base-Backbone interact. energy: -0.445 local terms energy: -136.870043 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -613.400667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.400667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.556527 (E_RNA) where: Base-Base interactions energy: -444.159 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.000 local terms energy: -169.396860 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.568 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: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -606.341838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.341838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.692584 (E_RNA) where: Base-Base interactions energy: -446.067 where: short stacking energy: -175.533 Base-Backbone interact. energy: -0.002 local terms energy: -160.992253 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -594.891004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.891004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037372 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.280 local terms energy: -162.117281 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -593.006829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417742 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.001 local terms energy: -164.610309 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -51.546 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: 495 Temperature: 1.100000 Total energy: -581.946886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100134 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.731 local terms energy: -152.438199 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -579.228545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595808 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.007 local terms energy: -148.812062 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -563.049577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.049577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143371 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.036 local terms energy: -152.440749 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -559.773005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.054918 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.031 local terms energy: -145.670294 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -552.426440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917580 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.002 local terms energy: -137.950871 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -523.146485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.146485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961422 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.253 local terms energy: -126.528098 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -42.749 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: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -607.311733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.311733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.796406 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.000 local terms energy: -167.827235 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -599.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.636820 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.002 local terms energy: -165.093177 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -609.456054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.456054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.650682 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.001 local terms energy: -167.856250 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -593.211423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.211423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625287 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.008 local terms energy: -163.026294 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -47.857 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: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -581.387937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.979038 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.008 local terms energy: -157.593255 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.467 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: 496 Temperature: 1.150000 Total energy: -573.273702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584523 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.022 local terms energy: -150.386797 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -578.779130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.779130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549514 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.055 local terms energy: -154.008976 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -550.393304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011807 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.014 local terms energy: -140.683234 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -540.176813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.176813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757927 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -145.995 Base-Backbone interact. energy: -0.475 local terms energy: -143.834388 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -559.702768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905077 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.000 local terms energy: -142.512337 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -49.611 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: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -607.627366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.627366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.849331 (E_RNA) where: Base-Base interactions energy: -451.465 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.004 local terms energy: -156.380696 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.217 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: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -599.238602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.238602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500661 (E_RNA) where: Base-Base interactions energy: -440.471 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.077 local terms energy: -158.952356 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -597.787685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.165575 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.002 local terms energy: -158.542042 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -51.102 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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -588.781915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.781915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.060937 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.001 local terms energy: -156.160819 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -586.923882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244818 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.001 local terms energy: -155.149878 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -583.522285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.551984 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.005 local terms energy: -152.980546 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -48.485 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: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -565.985768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225710 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.001 local terms energy: -151.684141 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -556.231642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795170 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.114 local terms energy: -148.828634 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -535.957304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.957304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.403463 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.964 local terms energy: -142.201893 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -557.191290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.191290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.269957 (E_RNA) where: Base-Base interactions energy: -417.539 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.002 local terms energy: -140.729198 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.656 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: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -607.046588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.256284 (E_RNA) where: Base-Base interactions energy: -447.441 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.486 local terms energy: -159.329245 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -600.858499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937691 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.002 local terms energy: -162.080660 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -600.968891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.968891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353449 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.105 local terms energy: -165.367918 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -592.228726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.474467 (E_RNA) where: Base-Base interactions energy: -438.608 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.176 local terms energy: -153.690271 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -49.322 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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -593.421273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665149 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.211 local terms energy: -154.696018 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -48.164 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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -579.209626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.370185 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.001 local terms energy: -154.715142 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -569.450304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463595 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.061 local terms energy: -145.592914 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -570.763974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.763974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.973510 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.002 local terms energy: -148.067450 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.244 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: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -563.268832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.268832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.711633 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.041 local terms energy: -154.079436 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -533.908869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.908869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317228 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.328 local terms energy: -136.009373 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -615.756540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.756540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.473111 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.000 local terms energy: -179.055502 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -51.839 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: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -602.866210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.866210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441281 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.003 local terms energy: -166.164509 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -592.759866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.759866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880130 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.009 local terms energy: -158.489773 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.521 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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -584.853488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110992 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.043 local terms energy: -151.184085 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.239 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: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -590.818894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.818894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015450 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.244 local terms energy: -157.945132 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.844 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -576.701392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.876162 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.001 local terms energy: -156.025643 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -568.205591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.584743 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.002 local terms energy: -154.754805 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -575.871482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.871482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309686 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.001 local terms energy: -155.620694 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -549.184145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.184145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.364815 (E_RNA) where: Base-Base interactions energy: -418.908 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.050 local terms energy: -132.164593 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -529.220338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.656522 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.939 local terms energy: -132.237291 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -43.176 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: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -605.180287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.295718 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.001 local terms energy: -157.216167 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -600.750278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.750278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351300 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.043 local terms energy: -162.697613 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -51.373 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: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -598.768300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296868 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.001 local terms energy: -161.225552 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.413 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: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -603.106764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.393639 (E_RNA) where: Base-Base interactions energy: -449.261 where: short stacking energy: -174.563 Base-Backbone interact. energy: -0.041 local terms energy: -154.091187 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.247 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -583.221359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445015 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.002 local terms energy: -152.652114 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -575.127899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451913 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.042 local terms energy: -158.970003 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -50.239 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -560.027471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251208 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.033 local terms energy: -142.011281 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -573.516888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665046 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.041 local terms energy: -157.055051 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -549.754685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.754685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.994108 (E_RNA) where: Base-Base interactions energy: -423.828 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.004 local terms energy: -126.162006 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -524.620857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.620857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.847997 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.119 local terms energy: -126.077843 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -600.135914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202624 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.002 local terms energy: -166.047867 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -600.880182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.880182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915568 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.003 local terms energy: -154.656071 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.962 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: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -591.487852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608702 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.060 local terms energy: -159.206012 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -53.505 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -587.019585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.019585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605257 (E_RNA) where: Base-Base interactions energy: -429.148 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.164 local terms energy: -158.292962 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -584.078681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.329455 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.007 local terms energy: -147.955277 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -572.124891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571088 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.042 local terms energy: -150.921796 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -575.135070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.277320 (E_RNA) where: Base-Base interactions energy: -425.441 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.004 local terms energy: -149.832566 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -50.896 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: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -569.554093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.554093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948518 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.001 local terms energy: -135.444051 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.882 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: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -554.668206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.668206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901899 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.018 local terms energy: -142.369354 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -517.859675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.859675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.541940 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.376 local terms energy: -131.004507 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14888679 moves confirmed later: 15096737 all moves confirmed: 29985416 percent of confirmed moves: 3.748177 current total energy: -578.437671 recalc. total energy: -578.437671 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13777220 moves confirmed later: 13970842 all moves confirmed: 27748062 percent of confirmed moves: 3.468508 current total energy: -563.058524 recalc. total energy: -563.058524 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14474603 moves confirmed later: 14684710 all moves confirmed: 29159313 percent of confirmed moves: 3.644914 current total energy: -560.556708 recalc. total energy: -560.556708 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14024726 moves confirmed later: 14213591 all moves confirmed: 28238317 percent of confirmed moves: 3.529790 current total energy: -549.208248 recalc. total energy: -549.208248 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13686443 moves confirmed later: 13881241 all moves confirmed: 27567684 percent of confirmed moves: 3.445960 current total energy: -523.531159 recalc. total energy: -523.531159 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14059453 moves confirmed later: 14257632 all moves confirmed: 28317085 percent of confirmed moves: 3.539636 current total energy: -564.707188 recalc. total energy: -564.707188 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14003289 moves confirmed later: 14205792 all moves confirmed: 28209081 percent of confirmed moves: 3.526135 current total energy: -496.923499 recalc. total energy: -496.923499 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13919927 moves confirmed later: 14112487 all moves confirmed: 28032414 percent of confirmed moves: 3.504052 current total energy: -537.717711 recalc. total energy: -537.717711 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13875463 moves confirmed later: 14075345 all moves confirmed: 27950808 percent of confirmed moves: 3.493851 current total energy: -464.520094 recalc. total energy: -464.520094 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14154191 moves confirmed later: 14347873 all moves confirmed: 28502064 percent of confirmed moves: 3.562758 current total energy: -425.365651 recalc. total energy: -425.365651 out arg RESULTS//1/H61-590de46b_01 Time of doing 8000000 iterations: 5380.645 seconds